2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C35H37BrClN3O5S — CID 132647541

About 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132647541) has the molecular formula C35H37BrClN3O5S and a molecular weight of 727.12 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 132647541
• Molecular Formula: C35H37BrClN3O5S
• Molecular Weight: 727.12 g/mol
• Exact Mass: 725.13
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C35H37BrClN3O5S/c1-4-20-38-35(42)32(21-26-8-6-5-7-9-26)39(23-27-12-14-28(36)15-13-27)34(41)24-40(31-22-29(37)16-19-33(31)45-3)46(43,44)30-17-10-25(2)11-18-30/h5-19,22,32H,4,20-21,23-24H2,1-3H3,(H,38,42)
• InChIKey: GNSCQIGVYYWCIS-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.12
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132647541) is 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?

The InChIKey is GNSCQIGVYYWCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrClN3O5S/c1-4-20-38-35(42)32(21-26-8-6-5-7-9-26)39(23-27-12-14-28(36)15-13-27)34(41)24-40(31-22-29(37)16-19-33(31)45-3)46(43,44)30-17-10-25(2)11-18-30/h5-19,22,32H,4,20-21,23-24H2,1-3H3,(H,38,42).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?

2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 727.12 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132647541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).