(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide

C24H29Cl2N3O5S2 — CID 100801246

About (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide

(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 100801246) has the molecular formula C24H29Cl2N3O5S2 and a molecular weight of 574.55 g/mol. Its IUPAC name is (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
• PubChem CID: 100801246
• Molecular Formula: C24H29Cl2N3O5S2
• Molecular Weight: 574.55 g/mol
• Exact Mass: 573.09
• IUPAC Name: (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
• SMILES: O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
• InChI: InChI=1S/C24H29Cl2N3O5S2/c25-20-7-10-22(26)23(16-20)36(33,34)29-15-3-4-19(17-29)24(30)27-12-11-18-5-8-21(9-6-18)35(31,32)28-13-1-2-14-28/h5-10,16,19H,1-4,11-15,17H2,(H,27,30)/t19-/m0/s1
• InChIKey: BSYKXAOKWJDOHM-IBGZPJMESA-N
• XLogP: 3.54
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide (CID 100801246) is (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide is O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1.

What is the InChIKey of (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide?

The InChIKey is BSYKXAOKWJDOHM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29Cl2N3O5S2/c25-20-7-10-22(26)23(16-20)36(33,34)29-15-3-4-19(17-29)24(30)27-12-11-18-5-8-21(9-6-18)35(31,32)28-13-1-2-14-28/h5-10,16,19H,1-4,11-15,17H2,(H,27,30)/t19-/m0/s1.

What are the key properties of (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide?

(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 574.55 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 100801246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).