2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid

C21H18N2O7S — CID 56596050

IUPAC2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid
SMILESCOC(=O)Nc1ccc(-c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)c(O)c3)c2)cc1
InChIInChI=1S/C21H18N2O7S/c1-30-21(27)22-15-7-5-13(6-8-15)14-3-2-4-17(11-14)31(28,29)23-16-9-10-18(20(25)26)19(24)12-16/h2-12,23-24H,1H3,(H,22,27)(H,25,26)
InChIKeyYPWXWLGKQILJIQ-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.74
Rot. Bonds6

About 2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid

2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 56596050) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid
PubChem CID56596050
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Name2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid
SMILESCOC(=O)Nc1ccc(-c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)c(O)c3)c2)cc1
InChIInChI=1S/C21H18N2O7S/c1-30-21(27)22-15-7-5-13(6-8-15)14-3-2-4-17(11-14)31(28,29)23-16-9-10-18(20(25)26)19(24)12-16/h2-12,23-24H,1H3,(H,22,27)(H,25,26)
InChIKeyYPWXWLGKQILJIQ-UHFFFAOYSA-N
XLogP3.74
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-4-[[3-(4-hydroxyphenyl)phenyl]sulfonylamino]benzoic acid
CID 56595847
4-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylamino]-2-hydroxybenzoic acid
CID 56596202
4-[[5-(3-aminophenyl)-2-methoxyphenyl]sulfonylamino]-2-hydroxybenzoic acid
CID 175181066
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate
CID 71611200
4-[(3,5-dichlorophenyl)sulfonylamino]-2-hydroxybenzoic acid
CID 45330209
N,3-diphenylbenzenesulfonamide
CID 54513984
2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228934
4-(chlorosulfonylamino)-2-hydroxybenzoic acid
CID 175169108
4-[[6-chloro-5-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid
CID 56596353
2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]benzoic acid
CID 123387963
2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 167923606
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid (CID 56596050) is 2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid is COC(=O)Nc1ccc(-c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)c(O)c3)c2)cc1.
What is the InChIKey of 2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is YPWXWLGKQILJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7S/c1-30-21(27)22-15-7-5-13(6-8-15)14-3-2-4-17(11-14)31(28,29)23-16-9-10-18(20(25)26)19(24)12-16/h2-12,23-24H,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid?
2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 442.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 56596050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).