2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C26H20N2O4S — CID 22785296

IUPAC2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1cccc2ccccc12
InChIInChI=1S/C26H20N2O4S/c29-24(28-23-11-5-7-17-6-1-2-8-20(17)23)16-33-19-14-12-18(13-15-19)27-25(30)21-9-3-4-10-22(21)26(31)32/h1-15H,16H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyHPHBOJCIIBOUCE-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.52
Rot. Bonds7

About 2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785296) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785296
Molecular FormulaC26H20N2O4S
Molecular Weight456.52 g/mol
Exact Mass456.11
IUPAC Name2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1cccc2ccccc12
InChIInChI=1S/C26H20N2O4S/c29-24(28-23-11-5-7-17-6-1-2-8-20(17)23)16-33-19-14-12-18(13-15-19)27-25(30)21-9-3-4-10-22(21)26(31)32/h1-15H,16H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyHPHBOJCIIBOUCE-UHFFFAOYSA-N
XLogP5.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

8-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786556
2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785264
2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785321
2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784826
2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785287
2-(naphthalen-1-ylcarbamoyl)benzoic acid
CID 67617466
8-[[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786561
2-[[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785276
2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785226
2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785281
2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785275
8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786534

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785296) is 2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1cccc2ccccc12.
What is the InChIKey of 2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is HPHBOJCIIBOUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S/c29-24(28-23-11-5-7-17-6-1-2-8-20(17)23)16-33-19-14-12-18(13-15-19)27-25(30)21-9-3-4-10-22(21)26(31)32/h1-15H,16H2,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 456.52 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).