2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C23H20N2O4S — CID 22785287

IUPAC2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C23H20N2O4S/c1-15-6-8-16(9-7-15)24-21(26)14-30-18-12-10-17(11-13-18)25-22(27)19-4-2-3-5-20(19)23(28)29/h2-13H,14H2,1H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyOVBZRCNDNPAHTG-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.68
Rot. Bonds7

About 2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785287) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785287
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C23H20N2O4S/c1-15-6-8-16(9-7-15)24-21(26)14-30-18-12-10-17(11-13-18)25-22(27)19-4-2-3-5-20(19)23(28)29/h2-13H,14H2,1H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyOVBZRCNDNPAHTG-UHFFFAOYSA-N
XLogP4.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785321
2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785281
2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785292
2-[[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713043
N-(4-anilinophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 1244966
3-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22785327
2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785264
2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785296
2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784826
N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775717
2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785275
2-[[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785276

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785287) is 2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is Cc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is OVBZRCNDNPAHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-15-6-8-16(9-7-15)24-21(26)14-30-18-12-10-17(11-13-18)25-22(27)19-4-2-3-5-20(19)23(28)29/h2-13H,14H2,1H3,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 420.49 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).