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

C17H13F2N3O4S — CID 15485782

IUPAC4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13F2N3O4S/c18-17(19)13-8-14(10-1-6-15-16(7-10)26-9-25-15)22(21-13)11-2-4-12(5-3-11)27(20,23)24/h1-8,17H,9H2,(H2,20,23,24)
InChIKeyCJQBFAVDDWNVHT-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.85
Rot. Bonds4

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

4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 15485782) has the molecular formula C17H13F2N3O4S and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID15485782
Molecular FormulaC17H13F2N3O4S
Molecular Weight393.37 g/mol
Exact Mass393.06
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13F2N3O4S/c18-17(19)13-8-14(10-1-6-15-16(7-10)26-9-25-15)22(21-13)11-2-4-12(5-3-11)27(20,23)24/h1-8,17H,9H2,(H2,20,23,24)
InChIKeyCJQBFAVDDWNVHT-UHFFFAOYSA-N
XLogP2.85
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Deracoxib
CID 3058754
Unii-ywx923E9LD
CID 9802596
4-[5-(4-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9865547
4-[3-Difluoromethyl-5-(4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 9929697
4-[5-(1,3-Benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10112273
4-[5-(3,4-Dimethoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10202758
4-[5-(2-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10272113
4-[5-(2,3-Dihydro-benzofuran-5-yl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10549466
4-[5-(4-Methoxy-3-methyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10573666
4-[5-(7-Methyl-benzo[1,3]dioxol-5-yl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10646043
4-[5-(4-Ethoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10787761
4-[5-(3,5-Difluoro-4-methoxy-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10835645

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 15485782) is 4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is CJQBFAVDDWNVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O4S/c18-17(19)13-8-14(10-1-6-15-16(7-10)26-9-25-15)22(21-13)11-2-4-12(5-3-11)27(20,23)24/h1-8,17H,9H2,(H2,20,23,24).
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 393.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 15485782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).