N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide

C28H33ClN2O7S2 — CID 43898277

About N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide

N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide (PubChem CID 43898277) has the molecular formula C28H33ClN2O7S2 and a molecular weight of 609.17 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide.

Molecular Properties

• Compound Name: N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
• PubChem CID: 43898277
• Molecular Formula: C28H33ClN2O7S2
• Molecular Weight: 609.17 g/mol
• Exact Mass: 608.14
• IUPAC Name: N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
• SMILES: COc1ccc(OC)c(N(CC(=O)NCCCSCc2ccccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C28H33ClN2O7S2/c1-35-21-10-12-25(36-2)24(16-21)31(40(33,34)22-11-13-26(37-3)27(17-22)38-4)18-28(32)30-14-7-15-39-19-20-8-5-6-9-23(20)29/h5-6,8-13,16-17H,7,14-15,18-19H2,1-4H3,(H,30,32)
• InChIKey: LBAMQRZHYWAROL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.17
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide?

The IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide (CID 43898277) is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide.

What is the SMILES notation for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide?

The canonical SMILES for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide is COc1ccc(OC)c(N(CC(=O)NCCCSCc2ccccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide?

The InChIKey is LBAMQRZHYWAROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O7S2/c1-35-21-10-12-25(36-2)24(16-21)31(40(33,34)22-11-13-26(37-3)27(17-22)38-4)18-28(32)30-14-7-15-39-19-20-8-5-6-9-23(20)29/h5-6,8-13,16-17H,7,14-15,18-19H2,1-4H3,(H,30,32).

What are the key properties of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide?

N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide has a molecular weight of 609.17 g/mol, XLogP of 5.01, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide is sourced from PubChem (CID 43898277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).