5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide

C12H16ClN3O2S2 — CID 22771350

IUPAC5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
SMILESCCn1nc(C)c(CNS(=O)(=O)c2ccc(Cl)s2)c1C
InChIInChI=1S/C12H16ClN3O2S2/c1-4-16-9(3)10(8(2)15-16)7-14-20(17,18)12-6-5-11(13)19-12/h5-6,14H,4,7H2,1-3H3
InChIKeyXRVMTZCTGISRRK-UHFFFAOYSA-N
MW333.87 g/mol
LogP2.71
Rot. Bonds5

About 5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide

5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide (PubChem CID 22771350) has the molecular formula C12H16ClN3O2S2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
PubChem CID22771350
Molecular FormulaC12H16ClN3O2S2
Molecular Weight333.87 g/mol
Exact Mass333.04
IUPAC Name5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
SMILESCCn1nc(C)c(CNS(=O)(=O)c2ccc(Cl)s2)c1C
InChIInChI=1S/C12H16ClN3O2S2/c1-4-16-9(3)10(8(2)15-16)7-14-20(17,18)12-6-5-11(13)19-12/h5-6,14H,4,7H2,1-3H3
InChIKeyXRVMTZCTGISRRK-UHFFFAOYSA-N
XLogP2.71
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide (CID 22771350) is 5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide is CCn1nc(C)c(CNS(=O)(=O)c2ccc(Cl)s2)c1C.
What is the InChIKey of 5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide?
The InChIKey is XRVMTZCTGISRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S2/c1-4-16-9(3)10(8(2)15-16)7-14-20(17,18)12-6-5-11(13)19-12/h5-6,14H,4,7H2,1-3H3.
What are the key properties of 5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide?
5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide has a molecular weight of 333.87 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 22771350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).