(3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide

C130H161Cl3F6N25O20S5-5 — CID 159827031

IUPAC(3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide
SMILESNc1ccc(CS(=O)[O-])cc1.Nc1ccc(CS(=O)[O-])cc1.Nc1ccc(CS(=O)[O-])cc1.Nc1ccc(CS(=O)[O-])cc1.Nc1cccc(CS(=O)[O-])c1.[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cccc(Cl)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cccc(Cl)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(CF)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(CF)CC1)C(=O)Nc1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C19H24ClFN4O2.2C19H25ClN4O2.C19H23F3N4O2.C19H24F2N4O2.5C7H9NO2S/c20-14-2-1-3-15(10-14)24-18(26)17(27-13-19(12-21)4-5-19)16(11-22)25-8-6-23-7-9-25;2*1-19(5-6-19)13-26-17(16(12-21)24-9-7-22-8-10-24)18(25)23-15-4-2-3-14(20)11-15;20-11-19(1-2-19)12-28-17(16(10-23)26-5-3-24-4-6-26)18(27)25-15-8-13(21)7-14(22)9-15;1-19(2-3-19)12-27-17(16(11-22)25-6-4-23-5-7-25)18(26)24-15-9-13(20)8-14(21)10-15;4*8-7-3-1-6(2-4-7)5-11(9)10;8-7-3-1-2-6(4-7)5-11(9)10/h1-3,10-11,22-23H,4-9,12-13H2,(H,24,26);2*2-4,11-12,21-22H,5-10,13H2,1H3,(H,23,25);7-10,23-24H,1-6,11-12H2,(H,25,27);8-11,22-23H,2-7,12H2,1H3,(H,24,26);5*1-4H,5,8H2,(H,9,10)/p-5/b17-16-,22-11+;2*17-16-,21-12+;17-16-,23-10+;17-16-,22-11+;;;;;
InChIKeyCNPSDKLLYYALFU-NAULDKSASA-I
MW2774.55 g/mol
LogP16.70
Rot. Bonds47

About (3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide

(3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide (PubChem CID 159827031) has the molecular formula C130H161Cl3F6N25O20S5-5 and a molecular weight of 2774.55 g/mol. Its IUPAC name is (3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide
PubChem CID159827031
Molecular FormulaC130H161Cl3F6N25O20S5-5
Molecular Weight2774.55 g/mol
Exact Mass2771.00
IUPAC Name(3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide
SMILESNc1ccc(CS(=O)[O-])cc1.Nc1ccc(CS(=O)[O-])cc1.Nc1ccc(CS(=O)[O-])cc1.Nc1ccc(CS(=O)[O-])cc1.Nc1cccc(CS(=O)[O-])c1.[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cccc(Cl)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cccc(Cl)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(CF)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(CF)CC1)C(=O)Nc1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C19H24ClFN4O2.2C19H25ClN4O2.C19H23F3N4O2.C19H24F2N4O2.5C7H9NO2S/c20-14-2-1-3-15(10-14)24-18(26)17(27-13-19(12-21)4-5-19)16(11-22)25-8-6-23-7-9-25;2*1-19(5-6-19)13-26-17(16(12-21)24-9-7-22-8-10-24)18(25)23-15-4-2-3-14(20)11-15;20-11-19(1-2-19)12-28-17(16(10-23)26-5-3-24-4-6-26)18(27)25-15-8-13(21)7-14(22)9-15;1-19(2-3-19)12-27-17(16(11-22)25-6-4-23-5-7-25)18(26)24-15-9-13(20)8-14(21)10-15;4*8-7-3-1-6(2-4-7)5-11(9)10;8-7-3-1-2-6(4-7)5-11(9)10/h1-3,10-11,22-23H,4-9,12-13H2,(H,24,26);2*2-4,11-12,21-22H,5-10,13H2,1H3,(H,23,25);7-10,23-24H,1-6,11-12H2,(H,25,27);8-11,22-23H,2-7,12H2,1H3,(H,24,26);5*1-4H,5,8H2,(H,9,10)/p-5/b17-16-,22-11+;2*17-16-,21-12+;17-16-,23-10+;17-16-,22-11+;;;;;
InChIKeyCNPSDKLLYYALFU-NAULDKSASA-I
XLogP16.70
TPSA718.00 Ų
H-Bond Donors20
H-Bond Acceptors40
Rotatable Bonds47
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002774.55
LogP ≤ 516.70
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide
CID 145478438
(Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
CID 145478799
(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide
CID 88857961
4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinate
CID 145478251
4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid
CID 145478252
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide
CID 142829812
(Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide
CID 163798600
(Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide
CID 70692481
N-(3-chlorophenyl)-3-methylpiperidine-3-carboxamide
CID 63132655
(Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide
CID 145478407
N-(3-chlorophenyl)-3-(2,2-dimethylpiperazin-1-yl)propanamide
CID 65462766
2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(3-fluorophenyl)acetamide
CID 95169102

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide?
The IUPAC name of (3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide (CID 159827031) is (3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide.
What is the SMILES notation for (3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide?
The canonical SMILES for (3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide is Nc1ccc(CS(=O)[O-])cc1.Nc1ccc(CS(=O)[O-])cc1.Nc1ccc(CS(=O)[O-])cc1.Nc1ccc(CS(=O)[O-])cc1.Nc1cccc(CS(=O)[O-])c1.[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cccc(Cl)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cccc(Cl)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(CF)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(CF)CC1)C(=O)Nc1cccc(Cl)c1)N1CCNCC1.
What is the InChIKey of (3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide?
The InChIKey is CNPSDKLLYYALFU-NAULDKSASA-I. The full InChI is InChI=1S/C19H24ClFN4O2.2C19H25ClN4O2.C19H23F3N4O2.C19H24F2N4O2.5C7H9NO2S/c20-14-2-1-3-15(10-14)24-18(26)17(27-13-19(12-21)4-5-19)16(11-22)25-8-6-23-7-9-25;2*1-19(5-6-19)13-26-17(16(12-21)24-9-7-22-8-10-24)18(25)23-15-4-2-3-14(20)11-15;20-11-19(1-2-19)12-28-17(16(10-23)26-5-3-24-4-6-26)18(27)25-15-8-13(21)7-14(22)9-15;1-19(2-3-19)12-27-17(16(11-22)25-6-4-23-5-7-25)18(26)24-15-9-13(20)8-14(21)10-15;4*8-7-3-1-6(2-4-7)5-11(9)10;8-7-3-1-2-6(4-7)5-11(9)10/h1-3,10-11,22-23H,4-9,12-13H2,(H,24,26);2*2-4,11-12,21-22H,5-10,13H2,1H3,(H,23,25);7-10,23-24H,1-6,11-12H2,(H,25,27);8-11,22-23H,2-7,12H2,1H3,(H,24,26);5*1-4H,5,8H2,(H,9,10)/p-5/b17-16-,22-11+;2*17-16-,21-12+;17-16-,23-10+;17-16-,22-11+;;;;;.
What are the key properties of (3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide?
(3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide has a molecular weight of 2774.55 g/mol, XLogP of 16.70, 47 rotatable bonds, 20 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide is sourced from PubChem (CID 159827031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).