(3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate

C92H106F6N15O17S3-3 — CID 158708603

IUPAC(3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate
SMILESNc1cc(CS(=O)[O-])ccc1O.Nc1cc(CS(=O)[O-])ccc1OCc1ccccc1.O=[N+]([O-])c1cc(CS(=O)[O-])ccc1OCc1ccccc1.[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)Nc1cc(F)cc(F)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCNCC1
InChIInChI=1S/3C19H24F2N4O2.C14H13NO5S.C14H15NO3S.C7H9NO3S/c3*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;16-15(17)13-8-12(10-21(18)19)6-7-14(13)20-9-11-4-2-1-3-5-11;15-13-8-12(10-19(16)17)6-7-14(13)18-9-11-4-2-1-3-5-11;8-6-3-5(4-12(10)11)1-2-7(6)9/h3*8-11,22-23H,2-7,12H2,1H3,(H,24,26);1-8H,9-10H2,(H,18,19);1-8H,9-10,15H2,(H,16,17);1-3,9H,4,8H2,(H,10,11)/p-3/b3*17-16-,22-11+;;;
InChIKeyZJTLWHIECHIGPZ-OLPSHFHKSA-K
MW1904.14 g/mol
LogP12.59
Rot. Bonds34

About (3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate

(3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate (PubChem CID 158708603) has the molecular formula C92H106F6N15O17S3-3 and a molecular weight of 1904.14 g/mol. Its IUPAC name is (3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate.

Molecular Properties

Compound Name(3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate
PubChem CID158708603
Molecular FormulaC92H106F6N15O17S3-3
Molecular Weight1904.14 g/mol
Exact Mass1902.70
IUPAC Name(3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate
SMILESNc1cc(CS(=O)[O-])ccc1O.Nc1cc(CS(=O)[O-])ccc1OCc1ccccc1.O=[N+]([O-])c1cc(CS(=O)[O-])ccc1OCc1ccccc1.[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)Nc1cc(F)cc(F)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCNCC1
InChIInChI=1S/3C19H24F2N4O2.C14H13NO5S.C14H15NO3S.C7H9NO3S/c3*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;16-15(17)13-8-12(10-21(18)19)6-7-14(13)20-9-11-4-2-1-3-5-11;15-13-8-12(10-19(16)17)6-7-14(13)18-9-11-4-2-1-3-5-11;8-6-3-5(4-12(10)11)1-2-7(6)9/h3*8-11,22-23H,2-7,12H2,1H3,(H,24,26);1-8H,9-10H2,(H,18,19);1-8H,9-10,15H2,(H,16,17);1-3,9H,4,8H2,(H,10,11)/p-3/b3*17-16-,22-11+;;;
InChIKeyZJTLWHIECHIGPZ-OLPSHFHKSA-K
XLogP12.59
TPSA486.61 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001904.14
LogP ≤ 512.59
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Related Compounds

(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
(Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
CID 145478799
5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
CID 161106193
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
[4-[(3,5-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 105404109
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline
CID 157392009
3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine
CID 54404368
benzyl N-(3-fluoro-5-nitrophenyl)carbamate
CID 125116358
N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
CID 107335130
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
(Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane
CID 159732574

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate?
The IUPAC name of (3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate (CID 158708603) is (3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate.
What is the SMILES notation for (3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate?
The canonical SMILES for (3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate is Nc1cc(CS(=O)[O-])ccc1O.Nc1cc(CS(=O)[O-])ccc1OCc1ccccc1.O=[N+]([O-])c1cc(CS(=O)[O-])ccc1OCc1ccccc1.[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)Nc1cc(F)cc(F)c1)N1CCNCC1.[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCNCC1.
What is the InChIKey of (3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate?
The InChIKey is ZJTLWHIECHIGPZ-OLPSHFHKSA-K. The full InChI is InChI=1S/3C19H24F2N4O2.C14H13NO5S.C14H15NO3S.C7H9NO3S/c3*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;16-15(17)13-8-12(10-21(18)19)6-7-14(13)20-9-11-4-2-1-3-5-11;15-13-8-12(10-19(16)17)6-7-14(13)18-9-11-4-2-1-3-5-11;8-6-3-5(4-12(10)11)1-2-7(6)9/h3*8-11,22-23H,2-7,12H2,1H3,(H,24,26);1-8H,9-10H2,(H,18,19);1-8H,9-10,15H2,(H,16,17);1-3,9H,4,8H2,(H,10,11)/p-3/b3*17-16-,22-11+;;;.
What are the key properties of (3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate?
(3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate has a molecular weight of 1904.14 g/mol, XLogP of 12.59, 34 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate is sourced from PubChem (CID 158708603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).