2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C24H22N2O4S — CID 22785281

IUPAC2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCc1ccc(C)c(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C24H22N2O4S/c1-15-7-8-16(2)21(13-15)26-22(27)14-31-18-11-9-17(10-12-18)25-23(28)19-5-3-4-6-20(19)24(29)30/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyNZOFFSSKXNRVCS-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.98
Rot. Bonds7

About 2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785281) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785281
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCc1ccc(C)c(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C24H22N2O4S/c1-15-7-8-16(2)21(13-15)26-22(27)14-31-18-11-9-17(10-12-18)25-23(28)19-5-3-4-6-20(19)24(29)30/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyNZOFFSSKXNRVCS-UHFFFAOYSA-N
XLogP4.98
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

3-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22785327
2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785287
2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785321
2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785264
N-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 22775332
2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895638
2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785296
2-[[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785276
2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785275
2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22780298
2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784826
2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785294

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785281) is 2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is Cc1ccc(C)c(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1.
What is the InChIKey of 2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is NZOFFSSKXNRVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-15-7-8-16(2)21(13-15)26-22(27)14-31-18-11-9-17(10-12-18)25-23(28)19-5-3-4-6-20(19)24(29)30/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 434.52 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).