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

C12H16N4O2S2 — CID 17376619

IUPAC1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cn1
InChIInChI=1S/C12H16N4O2S2/c1-2-16-8-9(7-13-16)20(17,18)15-12-14-10-5-3-4-6-11(10)19-12/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyDLUVBFKLFGLUOQ-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.04
Rot. Bonds4

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

1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (PubChem CID 17376619) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
PubChem CID17376619
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cn1
InChIInChI=1S/C12H16N4O2S2/c1-2-16-8-9(7-13-16)20(17,18)15-12-14-10-5-3-4-6-11(10)19-12/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyDLUVBFKLFGLUOQ-UHFFFAOYSA-N
XLogP2.04
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (CID 17376619) is 1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cn1.
What is the InChIKey of 1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The InChIKey is DLUVBFKLFGLUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-2-16-8-9(7-13-16)20(17,18)15-12-14-10-5-3-4-6-11(10)19-12/h7-8H,2-6H2,1H3,(H,14,15).
What are the key properties of 1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide has a molecular weight of 312.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 17376619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).