2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide

C29H33BrClN3O4S — CID 133226495

About 2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide

2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133226495) has the molecular formula C29H33BrClN3O4S and a molecular weight of 635.02 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
• PubChem CID: 133226495
• Molecular Formula: C29H33BrClN3O4S
• Molecular Weight: 635.02 g/mol
• Exact Mass: 633.11
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
• SMILES: CCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H33BrClN3O4S/c1-5-21(3)32-29(36)22(4)33(18-23-12-14-24(30)15-13-23)28(35)19-34(27-9-7-6-8-26(27)31)39(37,38)25-16-10-20(2)11-17-25/h6-17,21-22H,5,18-19H2,1-4H3,(H,32,36)
• InChIKey: GRVFDTQCXGFTEZ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.02
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide (CID 133226495) is 2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?

The InChIKey is GRVFDTQCXGFTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrClN3O4S/c1-5-21(3)32-29(36)22(4)33(18-23-12-14-24(30)15-13-23)28(35)19-34(27-9-7-6-8-26(27)31)39(37,38)25-16-10-20(2)11-17-25/h6-17,21-22H,5,18-19H2,1-4H3,(H,32,36).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?

2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 635.02 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133226495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).