4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide

C24H28ClN3O3S2 — CID 41044087

About 4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide

4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide (PubChem CID 41044087) has the molecular formula C24H28ClN3O3S2 and a molecular weight of 506.09 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
• PubChem CID: 41044087
• Molecular Formula: C24H28ClN3O3S2
• Molecular Weight: 506.09 g/mol
• Exact Mass: 505.13
• IUPAC Name: 4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
• SMILES: COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C24H28ClN3O3S2/c1-18(26-33(29,30)22-11-5-19(25)6-12-22)24(23-4-3-17-32-23)28-15-13-27(14-16-28)20-7-9-21(31-2)10-8-20/h3-12,17-18,24,26H,13-16H2,1-2H3/t18-,24+/m1/s1
• InChIKey: JWWSIDBFOPYJAT-KOSHJBKYSA-N
• XLogP: 4.64
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.09
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
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 4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide (CID 41044087) is 4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide is COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of 4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?

The InChIKey is JWWSIDBFOPYJAT-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H28ClN3O3S2/c1-18(26-33(29,30)22-11-5-19(25)6-12-22)24(23-4-3-17-32-23)28-15-13-27(14-16-28)20-7-9-21(31-2)10-8-20/h3-12,17-18,24,26H,13-16H2,1-2H3/t18-,24+/m1/s1.

What are the key properties of 4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?

4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide has a molecular weight of 506.09 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 41044087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).