2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C35H38ClN3O4S — CID 133147452

IUPAC2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C35H38ClN3O4S/c1-26-15-17-28(18-16-26)24-38(32(34(41)37-35(2,3)4)23-27-11-7-5-8-12-27)33(40)25-39(30-21-19-29(36)20-22-30)44(42,43)31-13-9-6-10-14-31/h5-22,32H,23-25H2,1-4H3,(H,37,41)
InChIKeyRNABSOVUPSYAPV-UHFFFAOYSA-N
MW632.23 g/mol
LogP6.40
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133147452) has the molecular formula C35H38ClN3O4S and a molecular weight of 632.23 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133147452
Molecular FormulaC35H38ClN3O4S
Molecular Weight632.23 g/mol
Exact Mass631.23
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C35H38ClN3O4S/c1-26-15-17-28(18-16-26)24-38(32(34(41)37-35(2,3)4)23-27-11-7-5-8-12-27)33(40)25-39(30-21-19-29(36)20-22-30)44(42,43)31-13-9-6-10-14-31/h5-22,32H,23-25H2,1-4H3,(H,37,41)
InChIKeyRNABSOVUPSYAPV-UHFFFAOYSA-N
XLogP6.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.23
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146496
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147442
N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147575
(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125089123
(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111300
N-tert-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147164
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125103205
(2R)-N-tert-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125103699
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125081762
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132633715
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125093572
N-tert-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147677

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133147452) is 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is RNABSOVUPSYAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O4S/c1-26-15-17-28(18-16-26)24-38(32(34(41)37-35(2,3)4)23-27-11-7-5-8-12-27)33(40)25-39(30-21-19-29(36)20-22-30)44(42,43)31-13-9-6-10-14-31/h5-22,32H,23-25H2,1-4H3,(H,37,41).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 632.23 g/mol, XLogP of 6.40, 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)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133147452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).