(2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

C33H39BrClN3O7S — CID 125079364

About (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 125079364) has the molecular formula C33H39BrClN3O7S and a molecular weight of 737.11 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
• PubChem CID: 125079364
• Molecular Formula: C33H39BrClN3O7S
• Molecular Weight: 737.11 g/mol
• Exact Mass: 735.14
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)c2cc(Cl)ccc2OC)cc1OC
• InChI: InChI=1S/C33H39BrClN3O7S/c1-22(33(40)36-26-11-6-5-7-12-26)37(20-23-9-8-10-24(34)17-23)32(39)21-38(28-18-25(35)13-15-29(28)43-2)46(41,42)27-14-16-30(44-3)31(19-27)45-4/h8-10,13-19,22,26H,5-7,11-12,20-21H2,1-4H3,(H,36,40)/t22-/m1/s1
• InChIKey: MHFXZXLWAHSHQR-JOCHJYFZSA-N
• XLogP: 6.19
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.11
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 125079364) is (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)c2cc(Cl)ccc2OC)cc1OC.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?

The InChIKey is MHFXZXLWAHSHQR-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H39BrClN3O7S/c1-22(33(40)36-26-11-6-5-7-12-26)37(20-23-9-8-10-24(34)17-23)32(39)21-38(28-18-25(35)13-15-29(28)43-2)46(41,42)27-14-16-30(44-3)31(19-27)45-4/h8-10,13-19,22,26H,5-7,11-12,20-21H2,1-4H3,(H,36,40)/t22-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 737.11 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125079364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).