5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide

C19H22ClFN4O2S2 — CID 69430729

About 5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide

5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide (PubChem CID 69430729) has the molecular formula C19H22ClFN4O2S2 and a molecular weight of 457.00 g/mol. Its IUPAC name is 5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide
• PubChem CID: 69430729
• Molecular Formula: C19H22ClFN4O2S2
• Molecular Weight: 457.00 g/mol
• Exact Mass: 456.09
• IUPAC Name: 5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide
• SMILES: CCC(CCc1ncnn1Cc1ccc(F)cc1)CNS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C19H22ClFN4O2S2/c1-2-14(11-24-29(26,27)19-10-8-17(20)28-19)5-9-18-22-13-23-25(18)12-15-3-6-16(21)7-4-15/h3-4,6-8,10,13-14,24H,2,5,9,11-12H2,1H3
• InChIKey: CKGZRSBNRTYOHS-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.00
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide?

The IUPAC name of 5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide (CID 69430729) is 5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide is CCC(CCc1ncnn1Cc1ccc(F)cc1)CNS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide?

The InChIKey is CKGZRSBNRTYOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2S2/c1-2-14(11-24-29(26,27)19-10-8-17(20)28-19)5-9-18-22-13-23-25(18)12-15-3-6-16(21)7-4-15/h3-4,6-8,10,13-14,24H,2,5,9,11-12H2,1H3.

What are the key properties of 5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide?

5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 457.00 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 69430729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).