N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

C24H25ClFN3O4S2 — CID 16862692

About N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 16862692) has the molecular formula C24H25ClFN3O4S2 and a molecular weight of 538.07 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 16862692
• Molecular Formula: C24H25ClFN3O4S2
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.10
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• SMILES: O=C(C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N(CC1CCCO1)c1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C24H25ClFN3O4S2/c25-17-5-10-21-22(13-17)34-24(27-21)29(15-19-4-2-12-33-19)23(30)16-3-1-11-28(14-16)35(31,32)20-8-6-18(26)7-9-20/h5-10,13,16,19H,1-4,11-12,14-15H2
• InChIKey: XGSJKTBZDMTHBU-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide (CID 16862692) is N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide is O=C(C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N(CC1CCCO1)c1nc2ccc(Cl)cc2s1.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?

The InChIKey is XGSJKTBZDMTHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O4S2/c25-17-5-10-21-22(13-17)34-24(27-21)29(15-19-4-2-12-33-19)23(30)16-3-1-11-28(14-16)35(31,32)20-8-6-18(26)7-9-20/h5-10,13,16,19H,1-4,11-12,14-15H2.

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 538.07 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 16862692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).