N-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide

C21H23N3O6S — CID 22281887

IUPACN-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide
SMILESCOc1c(-c2ccc3c(c2)OCO3)c(NS(=O)(=O)CCc2ccccc2)nn1CCO
InChIInChI=1S/C21H23N3O6S/c1-28-21-19(16-7-8-17-18(13-16)30-14-29-17)20(22-24(21)10-11-25)23-31(26,27)12-9-15-5-3-2-4-6-15/h2-8,13,25H,9-12,14H2,1H3,(H,22,23)
InChIKeyAYPZIPWGYOZIGH-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.26
Rot. Bonds9

About N-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide

N-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide (PubChem CID 22281887) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide
PubChem CID22281887
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide
SMILESCOc1c(-c2ccc3c(c2)OCO3)c(NS(=O)(=O)CCc2ccccc2)nn1CCO
InChIInChI=1S/C21H23N3O6S/c1-28-21-19(16-7-8-17-18(13-16)30-14-29-17)20(22-24(21)10-11-25)23-31(26,27)12-9-15-5-3-2-4-6-15/h2-8,13,25H,9-12,14H2,1H3,(H,22,23)
InChIKeyAYPZIPWGYOZIGH-UHFFFAOYSA-N
XLogP2.26
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide (CID 22281887) is N-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide is COc1c(-c2ccc3c(c2)OCO3)c(NS(=O)(=O)CCc2ccccc2)nn1CCO.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide?
The InChIKey is AYPZIPWGYOZIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-28-21-19(16-7-8-17-18(13-16)30-14-29-17)20(22-24(21)10-11-25)23-31(26,27)12-9-15-5-3-2-4-6-15/h2-8,13,25H,9-12,14H2,1H3,(H,22,23).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide?
N-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide has a molecular weight of 445.50 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)-5-methoxypyrazol-3-yl]-2-phenylethanesulfonamide is sourced from PubChem (CID 22281887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).