N-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide

C19H23ClN4O2S2 — CID 11487471

IUPACN-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccccc1
InChIInChI=1S/C19H23ClN4O2S2/c1-3-15(4-2)18(23-28(25,26)17-11-10-16(20)27-17)19-21-13-22-24(19)12-14-8-6-5-7-9-14/h5-11,13,15,18,23H,3-4,12H2,1-2H3
InChIKeyROQPSDYPKJRIDL-UHFFFAOYSA-N
MW439.01 g/mol
LogP4.50
Rot. Bonds9

About N-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide

N-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide (PubChem CID 11487471) has the molecular formula C19H23ClN4O2S2 and a molecular weight of 439.01 g/mol. Its IUPAC name is N-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide
PubChem CID11487471
Molecular FormulaC19H23ClN4O2S2
Molecular Weight439.01 g/mol
Exact Mass438.10
IUPAC NameN-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccccc1
InChIInChI=1S/C19H23ClN4O2S2/c1-3-15(4-2)18(23-28(25,26)17-11-10-16(20)27-17)19-21-13-22-24(19)12-14-8-6-5-7-9-14/h5-11,13,15,18,23H,3-4,12H2,1-2H3
InChIKeyROQPSDYPKJRIDL-UHFFFAOYSA-N
XLogP4.50
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.01
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide?
The IUPAC name of N-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide (CID 11487471) is N-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide.
What is the SMILES notation for N-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide?
The canonical SMILES for N-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide is CCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccccc1.
What is the InChIKey of N-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide?
The InChIKey is ROQPSDYPKJRIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2S2/c1-3-15(4-2)18(23-28(25,26)17-11-10-16(20)27-17)19-21-13-22-24(19)12-14-8-6-5-7-9-14/h5-11,13,15,18,23H,3-4,12H2,1-2H3.
What are the key properties of N-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide?
N-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide has a molecular weight of 439.01 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-benzyl-1,2,4-triazol-3-yl)-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide is sourced from PubChem (CID 11487471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).