2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

C36H40ClN3O4S — CID 133146515

IUPAC2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C36H40ClN3O4S/c1-26-19-21-30(22-20-26)45(43,44)40(32-18-12-17-31(37)27(32)2)25-34(41)39(24-29-15-10-7-11-16-29)33(35(42)38-36(3,4)5)23-28-13-8-6-9-14-28/h6-22,33H,23-25H2,1-5H3,(H,38,42)
InChIKeyDRFWMMWKFUSRNR-UHFFFAOYSA-N
MW646.25 g/mol
LogP6.71
Rot. Bonds11

About 2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133146515) has the molecular formula C36H40ClN3O4S and a molecular weight of 646.25 g/mol. Its IUPAC name is 2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133146515
Molecular FormulaC36H40ClN3O4S
Molecular Weight646.25 g/mol
Exact Mass645.24
IUPAC Name2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C36H40ClN3O4S/c1-26-19-21-30(22-20-26)45(43,44)40(32-18-12-17-31(37)27(32)2)25-34(41)39(24-29-15-10-7-11-16-29)33(35(42)38-36(3,4)5)23-28-13-8-6-9-14-28/h6-22,33H,23-25H2,1-5H3,(H,38,42)
InChIKeyDRFWMMWKFUSRNR-UHFFFAOYSA-N
XLogP6.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.25
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147183
2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192864
N-tert-butyl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147549
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196706
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125108985
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146802
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133262952
2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226840
(2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125091705
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193934
(2R)-N-tert-butyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125106001
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148496

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133146515) is 2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2cccc(Cl)c2C)cc1.
What is the InChIKey of 2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is DRFWMMWKFUSRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O4S/c1-26-19-21-30(22-20-26)45(43,44)40(32-18-12-17-31(37)27(32)2)25-34(41)39(24-29-15-10-7-11-16-29)33(35(42)38-36(3,4)5)23-28-13-8-6-9-14-28/h6-22,33H,23-25H2,1-5H3,(H,38,42).
What are the key properties of 2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 646.25 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133146515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).