N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

C35H44BrN3O4S — CID 133253429

About N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 133253429) has the molecular formula C35H44BrN3O4S and a molecular weight of 682.73 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 133253429
• Molecular Formula: C35H44BrN3O4S
• Molecular Weight: 682.73 g/mol
• Exact Mass: 681.22
• IUPAC Name: N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1cccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1C
• InChI: InChI=1S/C35H44BrN3O4S/c1-26-12-10-17-32(27(26)2)39(44(3,42)43)23-11-18-34(40)38(25-29-19-21-30(36)22-20-29)33(24-28-13-6-4-7-14-28)35(41)37-31-15-8-5-9-16-31/h4,6-7,10,12-14,17,19-22,31,33H,5,8-9,11,15-16,18,23-25H2,1-3H3,(H,37,41)
• InChIKey: QYUQWCIMLCIYCA-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.73
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (CID 133253429) is N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is Cc1cccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1C.

What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?

The InChIKey is QYUQWCIMLCIYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44BrN3O4S/c1-26-12-10-17-32(27(26)2)39(44(3,42)43)23-11-18-34(40)38(25-29-19-21-30(36)22-20-29)33(24-28-13-6-4-7-14-28)35(41)37-31-15-8-5-9-16-31/h4,6-7,10,12-14,17,19-22,31,33H,5,8-9,11,15-16,18,23-25H2,1-3H3,(H,37,41).

What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?

N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 682.73 g/mol, XLogP of 6.70, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133253429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).