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

C29H32BrCl2N3O4S — CID 132645336

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

N-[(4-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 132645336) has the molecular formula C29H32BrCl2N3O4S and a molecular weight of 669.47 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 132645336
• Molecular Formula: C29H32BrCl2N3O4S
• Molecular Weight: 669.47 g/mol
• Exact Mass: 667.07
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-(2,5-dichloro-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(Cl)ccc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C29H32BrCl2N3O4S/c1-3-33-29(37)27(18-21-8-5-4-6-9-21)34(20-22-11-13-23(30)14-12-22)28(36)10-7-17-35(40(2,38)39)26-19-24(31)15-16-25(26)32/h4-6,8-9,11-16,19,27H,3,7,10,17-18,20H2,1-2H3,(H,33,37)
• InChIKey: XKJAZTGEHMDHKM-UHFFFAOYSA-N
• XLogP: 6.08
• 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	669.47
LogP ≤ 5	6.08
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-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 132645336) is N-[(4-bromophenyl)methyl]-4-(2,5-dichloro-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-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(2,5-dichloro-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(Cl)ccc1Cl)S(C)(=O)=O.

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

The InChIKey is XKJAZTGEHMDHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrCl2N3O4S/c1-3-33-29(37)27(18-21-8-5-4-6-9-21)34(20-22-11-13-23(30)14-12-22)28(36)10-7-17-35(40(2,38)39)26-19-24(31)15-16-25(26)32/h4-6,8-9,11-16,19,27H,3,7,10,17-18,20H2,1-2H3,(H,33,37).

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

N-[(4-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 669.47 g/mol, XLogP of 6.08, 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-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 132645336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).