N-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C18H15ClF3N3O2S — CID 67645684

IUPACN-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H15ClF3N3O2S/c1-2-25-16(18(20,21)22)15(12-8-10-13(19)11-9-12)17(23-25)24-28(26,27)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,23,24)
InChIKeyPMXBVPOAZZTDEG-UHFFFAOYSA-N
MW429.85 g/mol
LogP5.04
Rot. Bonds5

About N-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

N-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67645684) has the molecular formula C18H15ClF3N3O2S and a molecular weight of 429.85 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67645684
Molecular FormulaC18H15ClF3N3O2S
Molecular Weight429.85 g/mol
Exact Mass429.05
IUPAC NameN-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H15ClF3N3O2S/c1-2-25-16(18(20,21)22)15(12-8-10-13(19)11-9-12)17(23-25)24-28(26,27)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,23,24)
InChIKeyPMXBVPOAZZTDEG-UHFFFAOYSA-N
XLogP5.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.85
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67645684) is N-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is CCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of N-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is PMXBVPOAZZTDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O2S/c1-2-25-16(18(20,21)22)15(12-8-10-13(19)11-9-12)17(23-25)24-28(26,27)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,23,24).
What are the key properties of N-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
N-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 429.85 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67645684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).