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

C19H21ClFIN4O2S2 — CID 68808161

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

5-chloro-N-[2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-iodobutyl]thiophene-2-sulfonamide (PubChem CID 68808161) has the molecular formula C19H21ClFIN4O2S2 and a molecular weight of 582.89 g/mol. Its IUPAC name is 5-chloro-N-[2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-iodobutyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-iodobutyl]thiophene-2-sulfonamide
• PubChem CID: 68808161
• Molecular Formula: C19H21ClFIN4O2S2
• Molecular Weight: 582.89 g/mol
• Exact Mass: 581.98
• IUPAC Name: 5-chloro-N-[2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-iodobutyl]thiophene-2-sulfonamide
• SMILES: CCC(CC)C(I)(NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(F)cc1
• InChI: InChI=1S/C19H21ClFIN4O2S2/c1-3-14(4-2)19(22,25-30(27,28)17-10-9-16(20)29-17)18-23-12-24-26(18)11-13-5-7-15(21)8-6-13/h5-10,12,14,25H,3-4,11H2,1-2H3
• InChIKey: QJWOUQLOHIBVGL-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.89
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-iodobutyl]thiophene-2-sulfonamide (CID 68808161) is 5-chloro-N-[2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-iodobutyl]thiophene-2-sulfonamide.

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

The canonical SMILES for 5-chloro-N-[2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-iodobutyl]thiophene-2-sulfonamide is CCC(CC)C(I)(NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(F)cc1.

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

The InChIKey is QJWOUQLOHIBVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFIN4O2S2/c1-3-14(4-2)19(22,25-30(27,28)17-10-9-16(20)29-17)18-23-12-24-26(18)11-13-5-7-15(21)8-6-13/h5-10,12,14,25H,3-4,11H2,1-2H3.

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

5-chloro-N-[2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-iodobutyl]thiophene-2-sulfonamide has a molecular weight of 582.89 g/mol, XLogP of 5.18, 9 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-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-iodobutyl]thiophene-2-sulfonamide is sourced from PubChem (CID 68808161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).