(E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide

C21H21N3O6S — CID 22281926

IUPAC(E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide
SMILESCn1nc(OCCO)c(-c2ccc3c(c2)OCO3)c1NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H21N3O6S/c1-24-20(23-31(26,27)12-9-15-5-3-2-4-6-15)19(21(22-24)28-11-10-25)16-7-8-17-18(13-16)30-14-29-17/h2-9,12-13,23,25H,10-11,14H2,1H3/b12-9+
InChIKeyGISOYTKYWFLLSN-FMIVXFBMSA-N
MW443.48 g/mol
LogP2.60
Rot. Bonds8

About (E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide

(E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide (PubChem CID 22281926) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is (E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide
PubChem CID22281926
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name(E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide
SMILESCn1nc(OCCO)c(-c2ccc3c(c2)OCO3)c1NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H21N3O6S/c1-24-20(23-31(26,27)12-9-15-5-3-2-4-6-15)19(21(22-24)28-11-10-25)16-7-8-17-18(13-16)30-14-29-17/h2-9,12-13,23,25H,10-11,14H2,1H3/b12-9+
InChIKeyGISOYTKYWFLLSN-FMIVXFBMSA-N
XLogP2.60
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide (CID 22281926) is (E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide is Cn1nc(OCCO)c(-c2ccc3c(c2)OCO3)c1NS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide?
The InChIKey is GISOYTKYWFLLSN-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-24-20(23-31(26,27)12-9-15-5-3-2-4-6-15)19(21(22-24)28-11-10-25)16-7-8-17-18(13-16)30-14-29-17/h2-9,12-13,23,25H,10-11,14H2,1H3/b12-9+.
What are the key properties of (E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide?
(E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide has a molecular weight of 443.48 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 22281926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).