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

C20H25ClN4O2S2 — CID 11465166

IUPAC5-chloro-N-[2-ethyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(C)cc1
InChIInChI=1S/C20H25ClN4O2S2/c1-4-16(5-2)19(24-29(26,27)18-11-10-17(21)28-18)20-22-13-23-25(20)12-15-8-6-14(3)7-9-15/h6-11,13,16,19,24H,4-5,12H2,1-3H3
InChIKeyNVQNJSPXJGQSLA-UHFFFAOYSA-N
MW453.03 g/mol
LogP4.81
Rot. Bonds9

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

5-chloro-N-[2-ethyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide (PubChem CID 11465166) has the molecular formula C20H25ClN4O2S2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 5-chloro-N-[2-ethyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-ethyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide
PubChem CID11465166
Molecular FormulaC20H25ClN4O2S2
Molecular Weight453.03 g/mol
Exact Mass452.11
IUPAC Name5-chloro-N-[2-ethyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(C)cc1
InChIInChI=1S/C20H25ClN4O2S2/c1-4-16(5-2)19(24-29(26,27)18-11-10-17(21)28-18)20-22-13-23-25(20)12-15-8-6-14(3)7-9-15/h6-11,13,16,19,24H,4-5,12H2,1-3H3
InChIKeyNVQNJSPXJGQSLA-UHFFFAOYSA-N
XLogP4.81
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-ethyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-ethyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide (CID 11465166) is 5-chloro-N-[2-ethyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-ethyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-ethyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide is CCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(C)cc1.
What is the InChIKey of 5-chloro-N-[2-ethyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide?
The InChIKey is NVQNJSPXJGQSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S2/c1-4-16(5-2)19(24-29(26,27)18-11-10-17(21)28-18)20-22-13-23-25(20)12-15-8-6-14(3)7-9-15/h6-11,13,16,19,24H,4-5,12H2,1-3H3.
What are the key properties of 5-chloro-N-[2-ethyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide?
5-chloro-N-[2-ethyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 453.03 g/mol, XLogP of 4.81, 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-methylphenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 11465166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).