2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid

C41H37ClN4O7S2 — CID 160792735

IUPAC2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2cccc(C(=O)O)c2O)cc1.Nc1ccc(Sc2ccc(Cl)cc2)c(CNc2cccc(CO)c2O)c1
InChIInChI=1S/C21H18N2O5S.C20H19ClN2O2S/c1-13-5-8-16(9-6-13)29-19-10-7-15(23(27)28)11-14(19)12-22-18-4-2-3-17(20(18)24)21(25)26;21-15-4-7-17(8-5-15)26-19-9-6-16(22)10-14(19)11-23-18-3-1-2-13(12-24)20(18)25/h2-11,22,24H,12H2,1H3,(H,25,26);1-10,23-25H,11-12,22H2
InChIKeySCAODMMSRMNLOK-UHFFFAOYSA-N
MW797.36 g/mol
LogP9.95
Rot. Bonds13

About 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid

2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid (PubChem CID 160792735) has the molecular formula C41H37ClN4O7S2 and a molecular weight of 797.36 g/mol. Its IUPAC name is 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
PubChem CID160792735
Molecular FormulaC41H37ClN4O7S2
Molecular Weight797.36 g/mol
Exact Mass796.18
IUPAC Name2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2cccc(C(=O)O)c2O)cc1.Nc1ccc(Sc2ccc(Cl)cc2)c(CNc2cccc(CO)c2O)c1
InChIInChI=1S/C21H18N2O5S.C20H19ClN2O2S/c1-13-5-8-16(9-6-13)29-19-10-7-15(23(27)28)11-14(19)12-22-18-4-2-3-17(20(18)24)21(25)26;21-15-4-7-17(8-5-15)26-19-9-6-16(22)10-14(19)11-23-18-3-1-2-13(12-24)20(18)25/h2-11,22,24H,12H2,1H3,(H,25,26);1-10,23-25H,11-12,22H2
InChIKeySCAODMMSRMNLOK-UHFFFAOYSA-N
XLogP9.95
TPSA191.21 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500797.36
LogP ≤ 59.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid?
The IUPAC name of 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid (CID 160792735) is 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid?
The canonical SMILES for 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2cccc(C(=O)O)c2O)cc1.Nc1ccc(Sc2ccc(Cl)cc2)c(CNc2cccc(CO)c2O)c1.
What is the InChIKey of 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid?
The InChIKey is SCAODMMSRMNLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S.C20H19ClN2O2S/c1-13-5-8-16(9-6-13)29-19-10-7-15(23(27)28)11-14(19)12-22-18-4-2-3-17(20(18)24)21(25)26;21-15-4-7-17(8-5-15)26-19-9-6-16(22)10-14(19)11-23-18-3-1-2-13(12-24)20(18)25/h2-11,22,24H,12H2,1H3,(H,25,26);1-10,23-25H,11-12,22H2.
What are the key properties of 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid?
2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid has a molecular weight of 797.36 g/mol, XLogP of 9.95, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid is sourced from PubChem (CID 160792735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).