1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide

C13H18N4O2S2 — CID 22201623

IUPAC1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2nc3c(s2)CCCC3)c(C)n1
InChIInChI=1S/C13H18N4O2S2/c1-3-17-8-12(9(2)15-17)21(18,19)16-13-14-10-6-4-5-7-11(10)20-13/h8H,3-7H2,1-2H3,(H,14,16)
InChIKeyMMKJTDKOXWWJGA-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.35
Rot. Bonds4

About 1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide

1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (PubChem CID 22201623) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
PubChem CID22201623
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2nc3c(s2)CCCC3)c(C)n1
InChIInChI=1S/C13H18N4O2S2/c1-3-17-8-12(9(2)15-17)21(18,19)16-13-14-10-6-4-5-7-11(10)20-13/h8H,3-7H2,1-2H3,(H,14,16)
InChIKeyMMKJTDKOXWWJGA-UHFFFAOYSA-N
XLogP2.35
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (CID 22201623) is 1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)Nc2nc3c(s2)CCCC3)c(C)n1.
What is the InChIKey of 1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The InChIKey is MMKJTDKOXWWJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-3-17-8-12(9(2)15-17)21(18,19)16-13-14-10-6-4-5-7-11(10)20-13/h8H,3-7H2,1-2H3,(H,14,16).
What are the key properties of 1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide has a molecular weight of 326.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 22201623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).