2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

C19H16N2O7S2 — CID 2956660

IUPAC2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(SCC(=O)O)c(O)c2ccccc12
InChIInChI=1S/C19H16N2O7S2/c1-11-6-7-12(21(25)26)8-17(11)30(27,28)20-15-9-16(29-10-18(22)23)19(24)14-5-3-2-4-13(14)15/h2-9,20,24H,10H2,1H3,(H,22,23)
InChIKeyABFJZAIMAMBGGU-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.74
Rot. Bonds7

About 2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (PubChem CID 2956660) has the molecular formula C19H16N2O7S2 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
PubChem CID2956660
Molecular FormulaC19H16N2O7S2
Molecular Weight448.48 g/mol
Exact Mass448.04
IUPAC Name2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(SCC(=O)O)c(O)c2ccccc12
InChIInChI=1S/C19H16N2O7S2/c1-11-6-7-12(21(25)26)8-17(11)30(27,28)20-15-9-16(29-10-18(22)23)19(24)14-5-3-2-4-13(14)15/h2-9,20,24H,10H2,1H3,(H,22,23)
InChIKeyABFJZAIMAMBGGU-UHFFFAOYSA-N
XLogP3.74
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 1184112
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493584
[3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium
CID 143906897
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153
1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea
CID 55811259
N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627
N-(2-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7107842
2-[(2-methyl-5-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 40690037
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (CID 2956660) is 2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(SCC(=O)O)c(O)c2ccccc12.
What is the InChIKey of 2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The InChIKey is ABFJZAIMAMBGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7S2/c1-11-6-7-12(21(25)26)8-17(11)30(27,28)20-15-9-16(29-10-18(22)23)19(24)14-5-3-2-4-13(14)15/h2-9,20,24H,10H2,1H3,(H,22,23).
What are the key properties of 2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid has a molecular weight of 448.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 2956660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).