5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide

C16H15ClN6O2S2 — CID 167796105

IUPAC5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide
SMILESCc1nn(C)c(-n2cncn2)c1NS(=O)(=O)c1c(C)sc2ccc(Cl)cc12
InChIInChI=1S/C16H15ClN6O2S2/c1-9-14(16(22(3)20-9)23-8-18-7-19-23)21-27(24,25)15-10(2)26-13-5-4-11(17)6-12(13)15/h4-8,21H,1-3H3
InChIKeyZYTHIOCHSSXGBK-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.29
Rot. Bonds4

About 5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide

5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide (PubChem CID 167796105) has the molecular formula C16H15ClN6O2S2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide
PubChem CID167796105
Molecular FormulaC16H15ClN6O2S2
Molecular Weight422.92 g/mol
Exact Mass422.04
IUPAC Name5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide
SMILESCc1nn(C)c(-n2cncn2)c1NS(=O)(=O)c1c(C)sc2ccc(Cl)cc12
InChIInChI=1S/C16H15ClN6O2S2/c1-9-14(16(22(3)20-9)23-8-18-7-19-23)21-27(24,25)15-10(2)26-13-5-4-11(17)6-12(13)15/h4-8,21H,1-3H3
InChIKeyZYTHIOCHSSXGBK-UHFFFAOYSA-N
XLogP3.29
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide?
The IUPAC name of 5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide (CID 167796105) is 5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide is Cc1nn(C)c(-n2cncn2)c1NS(=O)(=O)c1c(C)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide?
The InChIKey is ZYTHIOCHSSXGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O2S2/c1-9-14(16(22(3)20-9)23-8-18-7-19-23)21-27(24,25)15-10(2)26-13-5-4-11(17)6-12(13)15/h4-8,21H,1-3H3.
What are the key properties of 5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide?
5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide has a molecular weight of 422.92 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 167796105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).