N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide

C18H17N3O4S — CID 22774079

IUPACN-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4S/c1-12-18(13(2)21(19-12)15-6-4-3-5-7-15)26(22,23)20-14-8-9-16-17(10-14)25-11-24-16/h3-10,20H,11H2,1-2H3
InChIKeyIMINFQSMJIFAJB-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.02
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide

N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide (PubChem CID 22774079) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
PubChem CID22774079
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4S/c1-12-18(13(2)21(19-12)15-6-4-3-5-7-15)26(22,23)20-14-8-9-16-17(10-14)25-11-24-16/h3-10,20H,11H2,1-2H3
InChIKeyIMINFQSMJIFAJB-UHFFFAOYSA-N
XLogP3.02
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide (CID 22774079) is N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide is Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The InChIKey is IMINFQSMJIFAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-12-18(13(2)21(19-12)15-6-4-3-5-7-15)26(22,23)20-14-8-9-16-17(10-14)25-11-24-16/h3-10,20H,11H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide has a molecular weight of 371.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide is sourced from PubChem (CID 22774079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).