2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C28H31BrClN3O4S — CID 132639339

IUPAC2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C28H31BrClN3O4S/c1-3-17-31-28(35)26(18-21-9-5-4-6-10-21)32(19-22-13-15-23(30)16-14-22)27(34)20-33(38(2,36)37)25-12-8-7-11-24(25)29/h4-16,26H,3,17-20H2,1-2H3,(H,31,35)
InChIKeyQKYTWLDDNAJMEN-UHFFFAOYSA-N
MW621.00 g/mol
LogP5.03
Rot. Bonds12

About 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132639339) has the molecular formula C28H31BrClN3O4S and a molecular weight of 621.00 g/mol. Its IUPAC name is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132639339
Molecular FormulaC28H31BrClN3O4S
Molecular Weight621.00 g/mol
Exact Mass619.09
IUPAC Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C28H31BrClN3O4S/c1-3-17-31-28(35)26(18-21-9-5-4-6-10-21)32(19-22-13-15-23(30)16-14-22)27(34)20-33(38(2,36)37)25-12-8-7-11-24(25)29/h4-16,26H,3,17-20H2,1-2H3,(H,31,35)
InChIKeyQKYTWLDDNAJMEN-UHFFFAOYSA-N
XLogP5.03
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132637509
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683804
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132635687
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505940
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177692
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132630263
2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132631400
2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622871
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100609572
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132681667
2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132625618
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100636602

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132639339) is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is QKYTWLDDNAJMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrClN3O4S/c1-3-17-31-28(35)26(18-21-9-5-4-6-10-21)32(19-22-13-15-23(30)16-14-22)27(34)20-33(38(2,36)37)25-12-8-7-11-24(25)29/h4-16,26H,3,17-20H2,1-2H3,(H,31,35).
What are the key properties of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 621.00 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132639339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).