(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide

C22H19ClFN3O4S3 — CID 98158030

About (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide (PubChem CID 98158030) has the molecular formula C22H19ClFN3O4S3 and a molecular weight of 540.06 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide
• PubChem CID: 98158030
• Molecular Formula: C22H19ClFN3O4S3
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.02
• IUPAC Name: (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide
• SMILES: O=C([C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1)N(Cc1ccco1)c1nc2c(F)cccc2s1
• InChI: InChI=1S/C22H19ClFN3O4S3/c23-18-9-10-19(33-18)34(29,30)27-11-2-1-7-16(27)21(28)26(13-14-5-4-12-31-14)22-25-20-15(24)6-3-8-17(20)32-22/h3-6,8-10,12,16H,1-2,7,11,13H2/t16-/m0/s1
• InChIKey: NINFXESKYYCFNG-INIZCTEOSA-N
• XLogP: 5.52
• TPSA: 83.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide?

The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide (CID 98158030) is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide?

The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide is O=C([C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1)N(Cc1ccco1)c1nc2c(F)cccc2s1.

What is the InChIKey of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide?

The InChIKey is NINFXESKYYCFNG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19ClFN3O4S3/c23-18-9-10-19(33-18)34(29,30)27-11-2-1-7-16(27)21(28)26(13-14-5-4-12-31-14)22-25-20-15(24)6-3-8-17(20)32-22/h3-6,8-10,12,16H,1-2,7,11,13H2/t16-/m0/s1.

What are the key properties of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide?

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide has a molecular weight of 540.06 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide is sourced from PubChem (CID 98158030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).