N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C31H38BrN3O4S — CID 132640482

About N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 132640482) has the molecular formula C31H38BrN3O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 132640482
• Molecular Formula: C31H38BrN3O4S
• Molecular Weight: 628.63 g/mol
• Exact Mass: 627.18
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C31H38BrN3O4S/c1-5-33-31(37)29(21-25-10-7-6-8-11-25)34(22-26-15-17-27(32)18-16-26)30(36)12-9-19-35(40(4,38)39)28-20-23(2)13-14-24(28)3/h6-8,10-11,13-18,20,29H,5,9,12,19,21-22H2,1-4H3,(H,33,37)
• InChIKey: NNRUUNNSGDDTPZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 132640482) is N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O.

What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is NNRUUNNSGDDTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O4S/c1-5-33-31(37)29(21-25-10-7-6-8-11-25)34(22-26-15-17-27(32)18-16-26)30(36)12-9-19-35(40(4,38)39)28-20-23(2)13-14-24(28)3/h6-8,10-11,13-18,20,29H,5,9,12,19,21-22H2,1-4H3,(H,33,37).

What are the key properties of N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 628.63 g/mol, XLogP of 5.39, 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]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 132640482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).