2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

C18H14N2O7S2 — CID 2939678

IUPAC2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O
InChIInChI=1S/C18H14N2O7S2/c21-17(22)10-28-16-9-15(13-6-1-2-7-14(13)18(16)23)19-29(26,27)12-5-3-4-11(8-12)20(24)25/h1-9,19,23H,10H2,(H,21,22)
InChIKeyNDBSDAMBGDKOBZ-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.43
Rot. Bonds7

About 2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (PubChem CID 2939678) has the molecular formula C18H14N2O7S2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
PubChem CID2939678
Molecular FormulaC18H14N2O7S2
Molecular Weight434.45 g/mol
Exact Mass434.02
IUPAC Name2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O
InChIInChI=1S/C18H14N2O7S2/c21-17(22)10-28-16-9-15(13-6-1-2-7-14(13)18(16)23)19-29(26,27)12-5-3-4-11(8-12)20(24)25/h1-9,19,23H,10H2,(H,21,22)
InChIKeyNDBSDAMBGDKOBZ-UHFFFAOYSA-N
XLogP3.43
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.43
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'}

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Related Compounds

Umi-77
CID 992586
2-{[1-Hydroxy-4-(thiophene-2-sulfonamido)naphthalen-2-yl]sulfanyl}acetic acid
CID 1582605
2-[(4-Benzenesulfonamido-1-hydroxynaphthalen-2-yl)sulfanyl]acetic acid
CID 992585
[(4-{[(4-Ethylphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)thio]acetic acid
CID 992588
[(4-{[(4-Ethoxyphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)sulfanyl]acetic acid
CID 992589
2-((4-((4-(tert-Butyl)phenyl)sulfonamido)-1-hydroxynaphthalen-2-yl)thio)acetic acid
CID 992590
({1-Hydroxy-4-[(2-naphthylsulfonyl)amino]-2-naphthyl}sulfanyl)acetic acid
CID 1184140
[(4-{[(4-Chlorophenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)thio]acetic acid
CID 1309516
4-((3-(Carboxymethylsulfanyl)-4-hydroxy-1-naphthyl)sulfamoyl)benzoic acid
CID 1652812
[(1-Hydroxy-4-{[(4-methoxyphenyl)sulfonyl]amino}-2-naphthyl)thio]acetic acid
CID 2058961
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide
CID 2133813
2-[1-Hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 6710564

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (CID 2939678) is 2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O.
What is the InChIKey of 2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The InChIKey is NDBSDAMBGDKOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O7S2/c21-17(22)10-28-16-9-15(13-6-1-2-7-14(13)18(16)23)19-29(26,27)12-5-3-4-11(8-12)20(24)25/h1-9,19,23H,10H2,(H,21,22).
What are the key properties of 2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
2-[1-hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid has a molecular weight of 434.45 g/mol, XLogP of 3.43, 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-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 2939678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).