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

C35H38ClN3O4S — CID 133146496

IUPAC2-[benzyl-[2-(4-chloro-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)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H38ClN3O4S/c1-26-15-21-31(22-16-26)44(42,43)39(30-19-17-29(36)18-20-30)25-33(40)38(24-28-13-9-6-10-14-28)32(34(41)37-35(2,3)4)23-27-11-7-5-8-12-27/h5-22,32H,23-25H2,1-4H3,(H,37,41)
InChIKeyXTRGUZRPHPRDHA-UHFFFAOYSA-N
MW632.23 g/mol
LogP6.40
Rot. Bonds11

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

2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133146496) has the molecular formula C35H38ClN3O4S and a molecular weight of 632.23 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133146496
Molecular FormulaC35H38ClN3O4S
Molecular Weight632.23 g/mol
Exact Mass631.23
IUPAC Name2-[benzyl-[2-(4-chloro-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)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H38ClN3O4S/c1-26-15-21-31(22-16-26)44(42,43)39(30-19-17-29(36)18-20-30)25-33(40)38(24-28-13-9-6-10-14-28)32(34(41)37-35(2,3)4)23-27-11-7-5-8-12-27/h5-22,32H,23-25H2,1-4H3,(H,37,41)
InChIKeyXTRGUZRPHPRDHA-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-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147452
N-tert-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147164
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-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125103699
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147442
(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111300
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125093572
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739898
N-tert-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147677
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100684801
(2R)-N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094767

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133146496) is 2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-chloro-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)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is XTRGUZRPHPRDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O4S/c1-26-15-21-31(22-16-26)44(42,43)39(30-19-17-29(36)18-20-30)25-33(40)38(24-28-13-9-6-10-14-28)32(34(41)37-35(2,3)4)23-27-11-7-5-8-12-27/h5-22,32H,23-25H2,1-4H3,(H,37,41).
What are the key properties of 2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]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-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133146496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).