N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide

C18H17N3O4S — CID 42345419

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(-c2ccccc2)n1
InChIInChI=1S/C18H17N3O4S/c1-21-11-17(18(20-21)14-5-3-2-4-6-14)26(22,23)19-10-13-7-8-15-16(9-13)25-12-24-15/h2-9,11,19H,10,12H2,1H3
InChIKeyGARXRZUQNFXYGF-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.29
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide (PubChem CID 42345419) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide
PubChem CID42345419
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(-c2ccccc2)n1
InChIInChI=1S/C18H17N3O4S/c1-21-11-17(18(20-21)14-5-3-2-4-6-14)26(22,23)19-10-13-7-8-15-16(9-13)25-12-24-15/h2-9,11,19H,10,12H2,1H3
InChIKeyGARXRZUQNFXYGF-UHFFFAOYSA-N
XLogP2.29
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
CID 591042
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50822110
N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20914050
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 39791888
N-(1,3-benzodioxol-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 99621533
N-benzyl-3-phenyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 42346407
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-ethylbenzenesulfonamide
CID 5011448
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 61105229
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide
CID 1327872

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide (CID 42345419) is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(-c2ccccc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide?
The InChIKey is GARXRZUQNFXYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-21-11-17(18(20-21)14-5-3-2-4-6-14)26(22,23)19-10-13-7-8-15-16(9-13)25-12-24-15/h2-9,11,19H,10,12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide has a molecular weight of 371.42 g/mol, XLogP of 2.29, 5 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-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide is sourced from PubChem (CID 42345419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).