4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C18H15ClF3N3O3S — CID 10623232

IUPAC4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1c(C)cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H15ClF3N3O3S/c1-10-7-11(8-14(19)17(10)28-2)15-9-16(18(20,21)22)24-25(15)12-3-5-13(6-4-12)29(23,26)27/h3-9H,1-2H3,(H2,23,26,27)
InChIKeyGSEIVMGTTSORTO-UHFFFAOYSA-N
MW445.85 g/mol
LogP4.18
Rot. Bonds4

About 4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10623232) has the molecular formula C18H15ClF3N3O3S and a molecular weight of 445.85 g/mol. Its IUPAC name is 4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10623232
Molecular FormulaC18H15ClF3N3O3S
Molecular Weight445.85 g/mol
Exact Mass445.05
IUPAC Name4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1c(C)cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H15ClF3N3O3S/c1-10-7-11(8-14(19)17(10)28-2)15-9-16(18(20,21)22)24-25(15)12-3-5-13(6-4-12)29(23,26)27/h3-9H,1-2H3,(H2,23,26,27)
InChIKeyGSEIVMGTTSORTO-UHFFFAOYSA-N
XLogP4.18
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10623232) is 4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is COc1c(C)cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is GSEIVMGTTSORTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3S/c1-10-7-11(8-14(19)17(10)28-2)15-9-16(18(20,21)22)24-25(15)12-3-5-13(6-4-12)29(23,26)27/h3-9H,1-2H3,(H2,23,26,27).
What are the key properties of 4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(3-chloro-4-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 445.85 g/mol, XLogP of 4.18, 4 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-methoxy-5-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10623232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).