(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide

C30H36ClN3O4S — CID 125105528

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C30H36ClN3O4S/c1-21-12-17-27(22(2)18-21)34(39(37,38)26-10-8-7-9-11-26)20-28(35)33(19-24-13-15-25(31)16-14-24)23(3)29(36)32-30(4,5)6/h7-18,23H,19-20H2,1-6H3,(H,32,36)/t23-/m1/s1
InChIKeyYRVZFACPOXZCGD-HSZRJFAPSA-N
MW570.16 g/mol
LogP5.48
Rot. Bonds9

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 125105528) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID125105528
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C30H36ClN3O4S/c1-21-12-17-27(22(2)18-21)34(39(37,38)26-10-8-7-9-11-26)20-28(35)33(19-24-13-15-25(31)16-14-24)23(3)29(36)32-30(4,5)6/h7-18,23H,19-20H2,1-6H3,(H,32,36)/t23-/m1/s1
InChIKeyYRVZFACPOXZCGD-HSZRJFAPSA-N
XLogP5.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 132739886
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125068821
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132738331
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153733
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125093017
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132752435
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132727901
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125080482
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132747913
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132739987
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125091400
(2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125103646

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 125105528) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is YRVZFACPOXZCGD-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-21-12-17-27(22(2)18-21)34(39(37,38)26-10-8-7-9-11-26)20-28(35)33(19-24-13-15-25(31)16-14-24)23(3)29(36)32-30(4,5)6/h7-18,23H,19-20H2,1-6H3,(H,32,36)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 570.16 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125105528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).