4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide

C22H21F2N3O4S — CID 174395543

IUPAC4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2C=CCCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H21F2N3O4S/c23-22(24)19-13-17(27(26-19)16-7-9-18(10-8-16)32(25,28)29)5-3-1-2-4-15-6-11-20-21(12-15)31-14-30-20/h3,5-13,22H,1-2,4,14H2,(H2,25,28,29)
InChIKeyBGRHFOLJLYUSPV-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.22
Rot. Bonds8

About 4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 174395543) has the molecular formula C22H21F2N3O4S and a molecular weight of 461.49 g/mol. Its IUPAC name is 4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID174395543
Molecular FormulaC22H21F2N3O4S
Molecular Weight461.49 g/mol
Exact Mass461.12
IUPAC Name4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2C=CCCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H21F2N3O4S/c23-22(24)19-13-17(27(26-19)16-7-9-18(10-8-16)32(25,28)29)5-3-1-2-4-15-6-11-20-21(12-15)31-14-30-20/h3,5-13,22H,1-2,4,14H2,(H2,25,28,29)
InChIKeyBGRHFOLJLYUSPV-UHFFFAOYSA-N
XLogP4.22
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 22909693
4-[3-(difluoromethyl)-5-(1H-pyrazin-4-yl)pyrazol-1-yl]benzenesulfonamide
CID 22148980
4-[3-(difluoromethyl)-5-(2-methylfuran-3-yl)pyrazol-1-yl]benzenesulfonamide
CID 141009783
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-sulfamoylphenyl)propanamide
CID 24539703
4-[3-(difluoromethyl)-1-(4-sulfamoylphenyl)pyrazol-5-yl]benzoic acid
CID 10668272
4-[4-[2-(1,3-benzodioxol-5-yl)ethyl]phenyl]sulfonylmorpholine
CID 162418217
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
2-(1,3-benzodioxol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 110767399
4-[3-(difluoromethyl)-5-(2-methylsulfanylphenyl)pyrazol-1-yl]benzenesulfonamide
CID 67743721
N-(1,3-benzodioxol-5-yl)-3-(4-sulfamoylphenyl)propanamide
CID 27648509
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5-sulfamoylbenzamide
CID 31550186

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 174395543) is 4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2C=CCCCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is BGRHFOLJLYUSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4S/c23-22(24)19-13-17(27(26-19)16-7-9-18(10-8-16)32(25,28)29)5-3-1-2-4-15-6-11-20-21(12-15)31-14-30-20/h3,5-13,22H,1-2,4,14H2,(H2,25,28,29).
What are the key properties of 4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 461.49 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 174395543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).