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

C34H42BrN3O6S — CID 133175086

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

2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175086) has the molecular formula C34H42BrN3O6S and a molecular weight of 700.70 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide
• PubChem CID: 133175086
• Molecular Formula: C34H42BrN3O6S
• Molecular Weight: 700.70 g/mol
• Exact Mass: 699.20
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)c2cc(C)cc(C)c2)cc1OC
• InChI: InChI=1S/C34H42BrN3O6S/c1-23-16-24(2)18-29(17-23)38(45(41,42)30-14-15-31(43-4)32(20-30)44-5)22-33(39)37(21-26-10-9-11-27(35)19-26)25(3)34(40)36-28-12-7-6-8-13-28/h9-11,14-20,25,28H,6-8,12-13,21-22H2,1-5H3,(H,36,40)
• InChIKey: NZNVGNBELFTIKP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.70
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 133175086) is 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide.

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

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

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

The InChIKey is NZNVGNBELFTIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42BrN3O6S/c1-23-16-24(2)18-29(17-23)38(45(41,42)30-14-15-31(43-4)32(20-30)44-5)22-33(39)37(21-26-10-9-11-27(35)19-26)25(3)34(40)36-28-12-7-6-8-13-28/h9-11,14-20,25,28H,6-8,12-13,21-22H2,1-5H3,(H,36,40).

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

2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 700.70 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).