3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide

C30H31ClN4O5S2 — CID 122610574

About 3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide

3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide (PubChem CID 122610574) has the molecular formula C30H31ClN4O5S2 and a molecular weight of 627.19 g/mol. Its IUPAC name is 3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
• PubChem CID: 122610574
• Molecular Formula: C30H31ClN4O5S2
• Molecular Weight: 627.19 g/mol
• Exact Mass: 626.14
• IUPAC Name: 3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
• SMILES: COc1cc(C)c(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2sccc2Cl)c1
• InChI: InChI=1S/C30H31ClN4O5S2/c1-19-15-26(40-4)27(18-24(19)20-7-5-8-21(16-20)30(37)35(2)3)42(38,39)34-23-10-6-9-22(17-23)32-12-13-33-29(36)28-25(31)11-14-41-28/h5-11,14-18,32,34H,12-13H2,1-4H3,(H,33,36)
• InChIKey: XZKRJNFGOHWDOK-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.19
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide (CID 122610574) is 3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide is COc1cc(C)c(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2sccc2Cl)c1.

What is the InChIKey of 3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide?

The InChIKey is XZKRJNFGOHWDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O5S2/c1-19-15-26(40-4)27(18-24(19)20-7-5-8-21(16-20)30(37)35(2)3)42(38,39)34-23-10-6-9-22(17-23)32-12-13-33-29(36)28-25(31)11-14-41-28/h5-11,14-18,32,34H,12-13H2,1-4H3,(H,33,36).

What are the key properties of 3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide?

3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide has a molecular weight of 627.19 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 122610574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).