1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide

C12H13N3O2S2 — CID 81340368

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide
SMILESNS(=O)(=O)c1cnn(CC2Cc3ccccc3S2)c1
InChIInChI=1S/C12H13N3O2S2/c13-19(16,17)11-6-14-15(8-11)7-10-5-9-3-1-2-4-12(9)18-10/h1-4,6,8,10H,5,7H2,(H2,13,16,17)
InChIKeyFQQFHBHUHJOIAF-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.25
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide (PubChem CID 81340368) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide
PubChem CID81340368
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide
SMILESNS(=O)(=O)c1cnn(CC2Cc3ccccc3S2)c1
InChIInChI=1S/C12H13N3O2S2/c13-19(16,17)11-6-14-15(8-11)7-10-5-9-3-1-2-4-12(9)18-10/h1-4,6,8,10H,5,7H2,(H2,13,16,17)
InChIKeyFQQFHBHUHJOIAF-UHFFFAOYSA-N
XLogP1.25
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide (CID 81340368) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide is NS(=O)(=O)c1cnn(CC2Cc3ccccc3S2)c1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide?
The InChIKey is FQQFHBHUHJOIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c13-19(16,17)11-6-14-15(8-11)7-10-5-9-3-1-2-4-12(9)18-10/h1-4,6,8,10H,5,7H2,(H2,13,16,17).
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide has a molecular weight of 295.39 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 81340368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).