N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide

C22H26BrCl2N3O4S — CID 100641964

About N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide

N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100641964) has the molecular formula C22H26BrCl2N3O4S and a molecular weight of 579.34 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 100641964
• Molecular Formula: C22H26BrCl2N3O4S
• Molecular Weight: 579.34 g/mol
• Exact Mass: 577.02
• IUPAC Name: N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C22H26BrCl2N3O4S/c1-15(22(30)26-2)27(14-16-6-4-7-17(23)12-16)21(29)8-5-11-28(33(3,31)32)20-13-18(24)9-10-19(20)25/h4,6-7,9-10,12-13,15H,5,8,11,14H2,1-3H3,(H,26,30)/t15-/m0/s1
• InChIKey: WKKBCKWJVGSHKC-HNNXBMFYSA-N
• XLogP: 4.47
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.34
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?

The IUPAC name of N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 100641964) is N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.

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

The InChIKey is WKKBCKWJVGSHKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26BrCl2N3O4S/c1-15(22(30)26-2)27(14-16-6-4-7-17(23)12-16)21(29)8-5-11-28(33(3,31)32)20-13-18(24)9-10-19(20)25/h4,6-7,9-10,12-13,15H,5,8,11,14H2,1-3H3,(H,26,30)/t15-/m0/s1.

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

N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 579.34 g/mol, XLogP of 4.47, 10 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-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100641964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).