4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide

C17H14ClF2N3O3S — CID 10621689

IUPAC4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C17H14ClF2N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)
InChIKeySTNFHIJXLGRFLA-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.79
Rot. Bonds5

About 4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10621689) has the molecular formula C17H14ClF2N3O3S and a molecular weight of 413.83 g/mol. Its IUPAC name is 4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10621689
Molecular FormulaC17H14ClF2N3O3S
Molecular Weight413.83 g/mol
Exact Mass413.04
IUPAC Name4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C17H14ClF2N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)
InChIKeySTNFHIJXLGRFLA-UHFFFAOYSA-N
XLogP3.79
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(4-Chloro-phenyl)-3-(4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 9954883
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
1-(4-Chloro-phenyl)-5-(4-methoxy-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 10360688
4-[5-(4-Methoxy-3-methyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10573666
4-[5-(3,5-Dichloro-4-methoxy-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10575436
4-[5-(3-Chloro-4-methoxy-5-methyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10623232
4-[5-(4-Ethoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10787761

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10621689) is 4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide is COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is STNFHIJXLGRFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25).
What are the key properties of 4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 413.83 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10621689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).