N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide

C29H29Cl2FN4O4S — CID 167899691

About N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide

N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide (PubChem CID 167899691) has the molecular formula C29H29Cl2FN4O4S and a molecular weight of 619.55 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide
• PubChem CID: 167899691
• Molecular Formula: C29H29Cl2FN4O4S
• Molecular Weight: 619.55 g/mol
• Exact Mass: 618.13
• IUPAC Name: N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1Cl)C1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
• InChI: InChI=1S/C29H29Cl2FN4O4S/c30-21-7-12-26(25(31)19-21)33-28(37)27-6-1-2-13-36(27)29(38)20-4-3-5-24(18-20)41(39,40)35-16-14-34(15-17-35)23-10-8-22(32)9-11-23/h3-5,7-12,18-19,27H,1-2,6,13-17H2,(H,33,37)
• InChIKey: JKUPEWBIKTUCMH-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide?

The IUPAC name of N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide (CID 167899691) is N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide.

What is the SMILES notation for N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide?

The canonical SMILES for N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide is O=C(Nc1ccc(Cl)cc1Cl)C1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.

What is the InChIKey of N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide?

The InChIKey is JKUPEWBIKTUCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2FN4O4S/c30-21-7-12-26(25(31)19-21)33-28(37)27-6-1-2-13-36(27)29(38)20-4-3-5-24(18-20)41(39,40)35-16-14-34(15-17-35)23-10-8-22(32)9-11-23/h3-5,7-12,18-19,27H,1-2,6,13-17H2,(H,33,37).

What are the key properties of N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide?

N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide has a molecular weight of 619.55 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide is sourced from PubChem (CID 167899691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).