2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid

C22H17N3O7S — CID 23096290

IUPAC2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C22H17N3O7S/c26-19-9-6-15(11-18(19)22(29)30)23-20(27)12-33-17-7-4-14(5-8-17)24-21(28)13-2-1-3-16(10-13)25(31)32/h1-11,26H,12H2,(H,23,27)(H,24,28)(H,29,30)
InChIKeyYEOCDIKRVFOXTJ-UHFFFAOYSA-N
MW467.46 g/mol
LogP3.98
Rot. Bonds8

About 2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid

2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 23096290) has the molecular formula C22H17N3O7S and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID23096290
Molecular FormulaC22H17N3O7S
Molecular Weight467.46 g/mol
Exact Mass467.08
IUPAC Name2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C22H17N3O7S/c26-19-9-6-15(11-18(19)22(29)30)23-20(27)12-33-17-7-4-14(5-8-17)24-21(28)13-2-1-3-16(10-13)25(31)32/h1-11,26H,12H2,(H,23,27)(H,24,28)(H,29,30)
InChIKeyYEOCDIKRVFOXTJ-UHFFFAOYSA-N
XLogP3.98
TPSA158.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid
CID 22188641
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18905245
3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18905095
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168831
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22775598
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298489
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23095508
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22779833

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid (CID 23096290) is 2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid is O=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is YEOCDIKRVFOXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O7S/c26-19-9-6-15(11-18(19)22(29)30)23-20(27)12-33-17-7-4-14(5-8-17)24-21(28)13-2-1-3-16(10-13)25(31)32/h1-11,26H,12H2,(H,23,27)(H,24,28)(H,29,30).
What are the key properties of 2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 467.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 23096290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).