N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate

C104H124Cl2F2N8O15S5 — CID 173071049

IUPACN-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate
SMILESCCOC(=O)N1CCN(c2ccccc2CN(C)C(=O)CCCSc2ccc(O)cc2)CC1.CN(C)CCOc1ccccc1CN(C)C(=O)CCCSc1ccc(F)cc1.CN(Cc1cccc(Cl)c1Cl)C(=O)CCCSc1ccc(F)cc1.CN(Cc1ccccc1C(=O)O)C(=O)CCCSc1ccc(O)cc1.COC(=O)c1ccccc1CN(C)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C25H33N3O4S.C22H29FN2O2S.C20H23NO4S.C19H21NO4S.C18H18Cl2FNOS/c1-3-32-25(31)28-16-14-27(15-17-28)23-8-5-4-7-20(23)19-26(2)24(30)9-6-18-33-22-12-10-21(29)11-13-22;1-24(2)14-15-27-21-8-5-4-7-18(21)17-25(3)22(26)9-6-16-28-20-12-10-19(23)11-13-20;1-21(14-15-6-3-4-7-18(15)20(24)25-2)19(23)8-5-13-26-17-11-9-16(22)10-12-17;1-20(13-14-5-2-3-6-17(14)19(23)24)18(22)7-4-12-25-16-10-8-15(21)9-11-16;1-22(12-13-4-2-5-16(19)18(13)20)17(23)6-3-11-24-15-9-7-14(21)8-10-15/h4-5,7-8,10-13,29H,3,6,9,14-19H2,1-2H3;4-5,7-8,10-13H,6,9,14-17H2,1-3H3;3-4,6-7,9-12,22H,5,8,13-14H2,1-2H3;2-3,5-6,8-11,21H,4,7,12-13H2,1H3,(H,23,24);2,4-5,7-10H,3,6,11-12H2,1H3
InChIKeyCGHSLUYHZGBJPI-UHFFFAOYSA-N
MW1995.41 g/mol
LogP21.49
Rot. Bonds43

About N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate

N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate (PubChem CID 173071049) has the molecular formula C104H124Cl2F2N8O15S5 and a molecular weight of 1995.41 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate.

Molecular Properties

Compound NameN-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate
PubChem CID173071049
Molecular FormulaC104H124Cl2F2N8O15S5
Molecular Weight1995.41 g/mol
Exact Mass1992.71
IUPAC NameN-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate
SMILESCCOC(=O)N1CCN(c2ccccc2CN(C)C(=O)CCCSc2ccc(O)cc2)CC1.CN(C)CCOc1ccccc1CN(C)C(=O)CCCSc1ccc(F)cc1.CN(Cc1cccc(Cl)c1Cl)C(=O)CCCSc1ccc(F)cc1.CN(Cc1ccccc1C(=O)O)C(=O)CCCSc1ccc(O)cc1.COC(=O)c1ccccc1CN(C)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C25H33N3O4S.C22H29FN2O2S.C20H23NO4S.C19H21NO4S.C18H18Cl2FNOS/c1-3-32-25(31)28-16-14-27(15-17-28)23-8-5-4-7-20(23)19-26(2)24(30)9-6-18-33-22-12-10-21(29)11-13-22;1-24(2)14-15-27-21-8-5-4-7-18(21)17-25(3)22(26)9-6-16-28-20-12-10-19(23)11-13-20;1-21(14-15-6-3-4-7-18(15)20(24)25-2)19(23)8-5-13-26-17-11-9-16(22)10-12-17;1-20(13-14-5-2-3-6-17(14)19(23)24)18(22)7-4-12-25-16-10-8-15(21)9-11-16;1-22(12-13-4-2-5-16(19)18(13)20)17(23)6-3-11-24-15-9-7-14(21)8-10-15/h4-5,7-8,10-13,29H,3,6,9,14-19H2,1-2H3;4-5,7-8,10-13H,6,9,14-17H2,1-3H3;3-4,6-7,9-12,22H,5,8,13-14H2,1-2H3;2-3,5-6,8-11,21H,4,7,12-13H2,1H3,(H,23,24);2,4-5,7-10H,3,6,11-12H2,1H3
InChIKeyCGHSLUYHZGBJPI-UHFFFAOYSA-N
XLogP21.49
TPSA271.09 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds43
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001995.41
LogP ≤ 521.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate with MolForge

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Related Compounds

N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 66680050
N-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfinyl-N-methylbutanamide;N-[(2,3-dichlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide;N-[(2,4-dichlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide;N-[(2,6-dichlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide;N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide;4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
CID 173071333
N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46234490
N-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233831
tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 66680038
4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide
CID 66679101
2-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 51099203
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148873
methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate
CID 112812111
4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
CID 46234494
4-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butan-1-one
CID 119903300
4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 66679326

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate?
The IUPAC name of N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate (CID 173071049) is N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate.
What is the SMILES notation for N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate?
The canonical SMILES for N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate is CCOC(=O)N1CCN(c2ccccc2CN(C)C(=O)CCCSc2ccc(O)cc2)CC1.CN(C)CCOc1ccccc1CN(C)C(=O)CCCSc1ccc(F)cc1.CN(Cc1cccc(Cl)c1Cl)C(=O)CCCSc1ccc(F)cc1.CN(Cc1ccccc1C(=O)O)C(=O)CCCSc1ccc(O)cc1.COC(=O)c1ccccc1CN(C)C(=O)CCCSc1ccc(O)cc1.
What is the InChIKey of N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate?
The InChIKey is CGHSLUYHZGBJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S.C22H29FN2O2S.C20H23NO4S.C19H21NO4S.C18H18Cl2FNOS/c1-3-32-25(31)28-16-14-27(15-17-28)23-8-5-4-7-20(23)19-26(2)24(30)9-6-18-33-22-12-10-21(29)11-13-22;1-24(2)14-15-27-21-8-5-4-7-18(21)17-25(3)22(26)9-6-16-28-20-12-10-19(23)11-13-20;1-21(14-15-6-3-4-7-18(15)20(24)25-2)19(23)8-5-13-26-17-11-9-16(22)10-12-17;1-20(13-14-5-2-3-6-17(14)19(23)24)18(22)7-4-12-25-16-10-8-15(21)9-11-16;1-22(12-13-4-2-5-16(19)18(13)20)17(23)6-3-11-24-15-9-7-14(21)8-10-15/h4-5,7-8,10-13,29H,3,6,9,14-19H2,1-2H3;4-5,7-8,10-13H,6,9,14-17H2,1-3H3;3-4,6-7,9-12,22H,5,8,13-14H2,1-2H3;2-3,5-6,8-11,21H,4,7,12-13H2,1H3,(H,23,24);2,4-5,7-10H,3,6,11-12H2,1H3.
What are the key properties of N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate?
N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate has a molecular weight of 1995.41 g/mol, XLogP of 21.49, 43 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate is sourced from PubChem (CID 173071049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).