(E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide

C20H19N3O4S — CID 90622817

IUPAC(E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)Nc1cnn(CC2COc3ccccc3O2)c1
InChIInChI=1S/C20H19N3O4S/c24-28(25,11-10-16-6-2-1-3-7-16)22-17-12-21-23(13-17)14-18-15-26-19-8-4-5-9-20(19)27-18/h1-13,18,22H,14-15H2/b11-10+
InChIKeyNPQYXAVCJAPMOD-ZHACJKMWSA-N
MW397.46 g/mol
LogP3.14
Rot. Bonds6

About (E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide

(E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide (PubChem CID 90622817) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide
PubChem CID90622817
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)Nc1cnn(CC2COc3ccccc3O2)c1
InChIInChI=1S/C20H19N3O4S/c24-28(25,11-10-16-6-2-1-3-7-16)22-17-12-21-23(13-17)14-18-15-26-19-8-4-5-9-20(19)27-18/h1-13,18,22H,14-15H2/b11-10+
InChIKeyNPQYXAVCJAPMOD-ZHACJKMWSA-N
XLogP3.14
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide
CID 73168362
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 99876076
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 90622617
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]butanamide
CID 90622542
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-phenylpentanamide
CID 90622730
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570
2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
CID 99876035
(E)-2-(4-methylphenyl)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]ethenesulfonamide
CID 51088351
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 99883314
(2R)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-oxopyrrolidine-2-carboxamide
CID 99883242

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide (CID 90622817) is (E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide is O=S(=O)(/C=C/c1ccccc1)Nc1cnn(CC2COc3ccccc3O2)c1.
What is the InChIKey of (E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide?
The InChIKey is NPQYXAVCJAPMOD-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-28(25,11-10-16-6-2-1-3-7-16)22-17-12-21-23(13-17)14-18-15-26-19-8-4-5-9-20(19)27-18/h1-13,18,22H,14-15H2/b11-10+.
What are the key properties of (E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide?
(E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide has a molecular weight of 397.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 90622817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).