(2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C29H33BrClN3O5S — CID 125068309

About (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125068309) has the molecular formula C29H33BrClN3O5S and a molecular weight of 651.02 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 125068309
• Molecular Formula: C29H33BrClN3O5S
• Molecular Weight: 651.02 g/mol
• Exact Mass: 649.10
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl
• InChI: InChI=1S/C29H33BrClN3O5S/c1-19(2)32-29(36)21(4)33(17-22-7-6-8-23(30)15-22)28(35)18-34(24-11-14-27(39-5)26(31)16-24)40(37,38)25-12-9-20(3)10-13-25/h6-16,19,21H,17-18H2,1-5H3,(H,32,36)/t21-/m1/s1
• InChIKey: LHCILSQILUCFGW-OAQYLSRUSA-N
• XLogP: 5.56
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.02
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 125068309) is (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is LHCILSQILUCFGW-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33BrClN3O5S/c1-19(2)32-29(36)21(4)33(17-22-7-6-8-23(30)15-22)28(35)18-34(24-11-14-27(39-5)26(31)16-24)40(37,38)25-12-9-20(3)10-13-25/h6-16,19,21H,17-18H2,1-5H3,(H,32,36)/t21-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 651.02 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125068309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).