2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide

C29H34ClN3O4S — CID 132739898

IUPAC2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H34ClN3O4S/c1-21-11-15-25(16-12-21)33(38(36,37)26-17-13-24(30)14-18-26)20-27(34)32(19-23-9-7-6-8-10-23)22(2)28(35)31-29(3,4)5/h6-18,22H,19-20H2,1-5H3,(H,31,35)
InChIKeyALODGAAUXZEOJF-UHFFFAOYSA-N
MW556.13 g/mol
LogP5.18
Rot. Bonds9

About 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide

2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 132739898) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide
PubChem CID132739898
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC Name2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H34ClN3O4S/c1-21-11-15-25(16-12-21)33(38(36,37)26-17-13-24(30)14-18-26)20-27(34)32(19-23-9-7-6-8-10-23)22(2)28(35)31-29(3,4)5/h6-18,22H,19-20H2,1-5H3,(H,31,35)
InChIKeyALODGAAUXZEOJF-UHFFFAOYSA-N
XLogP5.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.13
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132739987
2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146183
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125104910
(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125069451
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739882
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146496
2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145864
N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132747466
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125099551
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754835
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132743541
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754833

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 132739898) is 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is ALODGAAUXZEOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-21-11-15-25(16-12-21)33(38(36,37)26-17-13-24(30)14-18-26)20-27(34)32(19-23-9-7-6-8-10-23)22(2)28(35)31-29(3,4)5/h6-18,22H,19-20H2,1-5H3,(H,31,35).
What are the key properties of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide?
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 556.13 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132739898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).