2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C36H40ClN3O4S — CID 133146802

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1)C(Cc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C36H40ClN3O4S/c1-26-15-12-13-18-29(26)24-39(33(35(42)38-36(3,4)5)23-28-16-8-6-9-17-28)34(41)25-40(32-22-14-21-31(37)27(32)2)45(43,44)30-19-10-7-11-20-30/h6-22,33H,23-25H2,1-5H3,(H,38,42)
InChIKeyQGGOEPMNGABKLZ-UHFFFAOYSA-N
MW646.25 g/mol
LogP6.71
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133146802) has the molecular formula C36H40ClN3O4S and a molecular weight of 646.25 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133146802
Molecular FormulaC36H40ClN3O4S
Molecular Weight646.25 g/mol
Exact Mass645.24
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1)C(Cc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C36H40ClN3O4S/c1-26-15-12-13-18-29(26)24-39(33(35(42)38-36(3,4)5)23-28-16-8-6-9-17-28)34(41)25-40(32-22-14-21-31(37)27(32)2)45(43,44)30-19-10-7-11-20-30/h6-22,33H,23-25H2,1-5H3,(H,38,42)
InChIKeyQGGOEPMNGABKLZ-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

(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-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133262952
2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146515
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070511
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196706
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193361
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147005
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227129
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147956
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125105481
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125105193
N-tert-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147183

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133146802) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1)C(Cc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is QGGOEPMNGABKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O4S/c1-26-15-12-13-18-29(26)24-39(33(35(42)38-36(3,4)5)23-28-16-8-6-9-17-28)34(41)25-40(32-22-14-21-31(37)27(32)2)45(43,44)30-19-10-7-11-20-30/h6-22,33H,23-25H2,1-5H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]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-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133146802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).