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

C34H41BrClN3O5S — CID 133253342

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

N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133253342) has the molecular formula C34H41BrClN3O5S and a molecular weight of 719.14 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 133253342
• Molecular Formula: C34H41BrClN3O5S
• Molecular Weight: 719.14 g/mol
• Exact Mass: 717.16
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C34H41BrClN3O5S/c1-44-32-20-19-29(23-30(32)36)39(45(2,42)43)21-9-14-33(40)38(24-26-15-17-27(35)18-16-26)31(22-25-10-5-3-6-11-25)34(41)37-28-12-7-4-8-13-28/h3,5-6,10-11,15-20,23,28,31H,4,7-9,12-14,21-22,24H2,1-2H3,(H,37,41)
• InChIKey: MDUTYEDJFLAANJ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.14
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133253342) is N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl.

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

The InChIKey is MDUTYEDJFLAANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BrClN3O5S/c1-44-32-20-19-29(23-30(32)36)39(45(2,42)43)21-9-14-33(40)38(24-26-15-17-27(35)18-16-26)31(22-25-10-5-3-6-11-25)34(41)37-28-12-7-4-8-13-28/h3,5-6,10-11,15-20,23,28,31H,4,7-9,12-14,21-22,24H2,1-2H3,(H,37,41).

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

N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 719.14 g/mol, XLogP of 6.75, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133253342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).