5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide

C23H26ClN3O3S2 — CID 69195080

About 5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide

5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide (PubChem CID 69195080) has the molecular formula C23H26ClN3O3S2 and a molecular weight of 492.07 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide
• PubChem CID: 69195080
• Molecular Formula: C23H26ClN3O3S2
• Molecular Weight: 492.07 g/mol
• Exact Mass: 491.11
• IUPAC Name: 5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide
• SMILES: COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(Cl)c2)s1
• InChI: InChI=1S/C23H26ClN3O3S2/c1-15-13-27(14-16(2)25-15)19-7-8-21(30-3)20(12-19)26-32(28,29)23-10-9-22(31-23)17-5-4-6-18(24)11-17/h4-12,15-16,25-26H,13-14H2,1-3H3/t15-,16+
• InChIKey: RFUJWBYDXBBGOT-IYBDPMFKSA-N
• XLogP: 5.06
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.07
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide?

The IUPAC name of 5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide (CID 69195080) is 5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide?

The canonical SMILES for 5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(Cl)c2)s1.

What is the InChIKey of 5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide?

The InChIKey is RFUJWBYDXBBGOT-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H26ClN3O3S2/c1-15-13-27(14-16(2)25-15)19-7-8-21(30-3)20(12-19)26-32(28,29)23-10-9-22(31-23)17-5-4-6-18(24)11-17/h4-12,15-16,25-26H,13-14H2,1-3H3/t15-,16+.

What are the key properties of 5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide?

5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide has a molecular weight of 492.07 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 69195080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).