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

C31H37BrClN3O4S — CID 133173175

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

N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133173175) has the molecular formula C31H37BrClN3O4S and a molecular weight of 663.08 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 133173175
• Molecular Formula: C31H37BrClN3O4S
• Molecular Weight: 663.08 g/mol
• Exact Mass: 661.14
• IUPAC Name: N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C31H37BrClN3O4S/c1-23(2)21-34-31(38)29(19-24-10-5-4-6-11-24)35(22-25-12-7-13-26(32)18-25)30(37)16-9-17-36(41(3,39)40)28-15-8-14-27(33)20-28/h4-8,10-15,18,20,23,29H,9,16-17,19,21-22H2,1-3H3,(H,34,38)
• InChIKey: LWQKJNVFQWGYOS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.08
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133173175) is N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O.

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

The InChIKey is LWQKJNVFQWGYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrClN3O4S/c1-23(2)21-34-31(38)29(19-24-10-5-4-6-11-24)35(22-25-12-7-13-26(32)18-25)30(37)16-9-17-36(41(3,39)40)28-15-8-14-27(33)20-28/h4-8,10-15,18,20,23,29H,9,16-17,19,21-22H2,1-3H3,(H,34,38).

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

N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 663.08 g/mol, XLogP of 6.06, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133173175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).