(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

C27H30ClN3O6S — CID 100609992

About (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100609992) has the molecular formula C27H30ClN3O6S and a molecular weight of 560.07 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
• PubChem CID: 100609992
• Molecular Formula: C27H30ClN3O6S
• Molecular Weight: 560.07 g/mol
• Exact Mass: 559.15
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
• SMILES: CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H30ClN3O6S/c1-19(27(33)29-2)30(17-20-9-8-10-21(28)15-20)26(32)18-31(38(34,35)23-11-6-5-7-12-23)22-13-14-24(36-3)25(16-22)37-4/h5-16,19H,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1
• InChIKey: GMTMHZOTAPBFJA-LJQANCHMSA-N
• XLogP: 3.72
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.07
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 100609992) is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?

The InChIKey is GMTMHZOTAPBFJA-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30ClN3O6S/c1-19(27(33)29-2)30(17-20-9-8-10-21(28)15-20)26(32)18-31(38(34,35)23-11-6-5-7-12-23)22-13-14-24(36-3)25(16-22)37-4/h5-16,19H,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 560.07 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100609992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).