4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C18H14F3N3O4S — CID 10646043

IUPAC4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc2c1OCO2
InChIInChI=1S/C18H14F3N3O4S/c1-10-6-11(7-15-17(10)28-9-27-15)14-8-16(18(19,20)21)23-24(14)12-2-4-13(5-3-12)29(22,25)26/h2-8H,9H2,1H3,(H2,22,25,26)
InChIKeyDKYUBWWDQMKPOP-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.24
Rot. Bonds3

About 4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10646043) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10646043
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc2c1OCO2
InChIInChI=1S/C18H14F3N3O4S/c1-10-6-11(7-15-17(10)28-9-27-15)14-8-16(18(19,20)21)23-24(14)12-2-4-13(5-3-12)29(22,25)26/h2-8H,9H2,1H3,(H2,22,25,26)
InChIKeyDKYUBWWDQMKPOP-UHFFFAOYSA-N
XLogP3.24
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Deracoxib
CID 3058754
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-(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
4-[5-(3-Ethyl-4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10836128
4-(5-Benzo[1,3]dioxol-5-yl-3-difluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 15485782

Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10646043) is 4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc2c1OCO2.
What is the InChIKey of 4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is DKYUBWWDQMKPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-10-6-11(7-15-17(10)28-9-27-15)14-8-16(18(19,20)21)23-24(14)12-2-4-13(5-3-12)29(22,25)26/h2-8H,9H2,1H3,(H2,22,25,26).
What are the key properties of 4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 425.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-methyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10646043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).