1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C15H17ClFN5O5S3 — CID 55977883

About 1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 55977883) has the molecular formula C15H17ClFN5O5S3 and a molecular weight of 497.98 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 55977883
• Molecular Formula: C15H17ClFN5O5S3
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.01
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• SMILES: CS(=O)(=O)Nc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)s1
• InChI: InChI=1S/C15H17ClFN5O5S3/c1-29(24,25)21-15-20-19-14(28-15)18-13(23)9-4-6-22(7-5-9)30(26,27)10-2-3-12(17)11(16)8-10/h2-3,8-9H,4-7H2,1H3,(H,20,21)(H,18,19,23)
• InChIKey: XZYFJMJKDWDIOI-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 55977883) is 1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CS(=O)(=O)Nc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)s1.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is XZYFJMJKDWDIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5O5S3/c1-29(24,25)21-15-20-19-14(28-15)18-13(23)9-4-6-22(7-5-9)30(26,27)10-2-3-12(17)11(16)8-10/h2-3,8-9H,4-7H2,1H3,(H,20,21)(H,18,19,23).

What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 55977883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).