8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C26H21N3O6S2 — CID 18897403

IUPAC8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)cc1
InChIInChI=1S/C26H21N3O6S2/c27-37(34,35)20-12-10-17(11-13-20)28-23(30)15-36-19-7-3-6-18(14-19)29-25(31)21-8-1-4-16-5-2-9-22(24(16)21)26(32)33/h1-14H,15H2,(H,28,30)(H,29,31)(H,32,33)(H2,27,34,35)
InChIKeyGJTAHJDXFZLCEJ-UHFFFAOYSA-N
MW535.60 g/mol
LogP4.17
Rot. Bonds8

About 8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18897403) has the molecular formula C26H21N3O6S2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID18897403
Molecular FormulaC26H21N3O6S2
Molecular Weight535.60 g/mol
Exact Mass535.09
IUPAC Name8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)cc1
InChIInChI=1S/C26H21N3O6S2/c27-37(34,35)20-12-10-17(11-13-20)28-23(30)15-36-19-7-3-6-18(14-19)29-25(31)21-8-1-4-16-5-2-9-22(24(16)21)26(32)33/h1-14H,15H2,(H,28,30)(H,29,31)(H,32,33)(H2,27,34,35)
InChIKeyGJTAHJDXFZLCEJ-UHFFFAOYSA-N
XLogP4.17
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

8-[[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897372
8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897360
8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18898946
8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786562
8-[[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897382
3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18905095
2-naphthalen-2-ylsulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 2225782
8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785159
8-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786556
4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896534
8-[[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785161
4-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18903938

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18897403) is 8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is NS(=O)(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)cc1.
What is the InChIKey of 8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is GJTAHJDXFZLCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6S2/c27-37(34,35)20-12-10-17(11-13-20)28-23(30)15-36-19-7-3-6-18(14-19)29-25(31)21-8-1-4-16-5-2-9-22(24(16)21)26(32)33/h1-14H,15H2,(H,28,30)(H,29,31)(H,32,33)(H2,27,34,35).
What are the key properties of 8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 535.60 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18897403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).