3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide

C21H24N4O5S — CID 56513830

IUPAC3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)Nc2cc(C(=O)NC3CC3)ccc2C)c1
InChIInChI=1S/C21H24N4O5S/c1-12-4-5-14(20(27)23-15-6-7-15)10-19(12)24-21(28)17-11-16(22-13(2)26)8-9-18(17)25-31(3,29)30/h4-5,8-11,15,25H,6-7H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyDUXFJLBWSDVQLR-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.47
Rot. Bonds7

About 3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide

3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide (PubChem CID 56513830) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide
PubChem CID56513830
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)Nc2cc(C(=O)NC3CC3)ccc2C)c1
InChIInChI=1S/C21H24N4O5S/c1-12-4-5-14(20(27)23-15-6-7-15)10-19(12)24-21(28)17-11-16(22-13(2)26)8-9-18(17)25-31(3,29)30/h4-5,8-11,15,25H,6-7H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyDUXFJLBWSDVQLR-UHFFFAOYSA-N
XLogP2.47
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclooctyl-3-(methanesulfonamido)-4-methylbenzamide
CID 41467295
5-acetamido-2-(methanesulfonamido)-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453672
5-acetamido-N-[4-(tert-butylcarbamoyl)phenyl]-2-(methanesulfonamido)benzamide
CID 56516493
N-cyclopentyl-4-(methanesulfonamido)-3-methylbenzamide
CID 41466640
5-acetamido-N-[3-(cyclopropanecarbonylamino)phenyl]-2-(methanesulfonamido)benzamide
CID 56515740
3-(methanesulfonamido)-4-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 53281831
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]-4-(methanesulfonamido)phenyl]acetamide
CID 56516304
dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate
CID 56515538
N-(3,4-dimethylphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41454864
5-acetamido-N-(4-bromo-2-fluorophenyl)-2-(methanesulfonamido)benzamide
CID 56579817
3-[(2-chloroacetyl)amino]-N-cyclopropyl-4-methylbenzamide
CID 11265619
5-acetamido-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(methanesulfonamido)benzamide
CID 56579538

Frequently Asked Questions

What is the IUPAC name of 3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide (CID 56513830) is 3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide is CC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)Nc2cc(C(=O)NC3CC3)ccc2C)c1.
What is the InChIKey of 3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is DUXFJLBWSDVQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-12-4-5-14(20(27)23-15-6-7-15)10-19(12)24-21(28)17-11-16(22-13(2)26)8-9-18(17)25-31(3,29)30/h4-5,8-11,15,25H,6-7H2,1-3H3,(H,22,26)(H,23,27)(H,24,28).
What are the key properties of 3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide?
3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 444.51 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 56513830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).