4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C20H17N3O4S2 — CID 171354635

IUPAC4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H17N3O4S2/c21-29(24,25)15-6-4-14(5-7-15)23-17(11-16(22-23)20-2-1-9-28-20)13-3-8-18-19(10-13)27-12-26-18/h1-10,17H,11-12H2,(H2,21,24,25)
InChIKeyBLGFCJAXBQJTBH-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.48
Rot. Bonds4

About 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 171354635) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID171354635
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Name4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H17N3O4S2/c21-29(24,25)15-6-4-14(5-7-15)23-17(11-16(22-23)20-2-1-9-28-20)13-3-8-18-19(10-13)27-12-26-18/h1-10,17H,11-12H2,(H2,21,24,25)
InChIKeyBLGFCJAXBQJTBH-UHFFFAOYSA-N
XLogP3.48
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 171354635) is 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is BLGFCJAXBQJTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c21-29(24,25)15-6-4-14(5-7-15)23-17(11-16(22-23)20-2-1-9-28-20)13-3-8-18-19(10-13)27-12-26-18/h1-10,17H,11-12H2,(H2,21,24,25).
What are the key properties of 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 427.51 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 171354635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).