2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide

C16H10ClF4N3O2S — CID 3839906

IUPAC2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H10ClF4N3O2S/c17-13-9-10(18)1-6-14(13)27(25,26)23-11-2-4-12(5-3-11)24-8-7-15(22-24)16(19,20)21/h1-9,23H
InChIKeyLRCIVKUJCULGFF-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.48
Rot. Bonds4

About 2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide

2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide (PubChem CID 3839906) has the molecular formula C16H10ClF4N3O2S and a molecular weight of 419.79 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
PubChem CID3839906
Molecular FormulaC16H10ClF4N3O2S
Molecular Weight419.79 g/mol
Exact Mass419.01
IUPAC Name2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H10ClF4N3O2S/c17-13-9-10(18)1-6-14(13)27(25,26)23-11-2-4-12(5-3-11)24-8-7-15(22-24)16(19,20)21/h1-9,23H
InChIKeyLRCIVKUJCULGFF-UHFFFAOYSA-N
XLogP4.48
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide (CID 3839906) is 2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide?
The InChIKey is LRCIVKUJCULGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3O2S/c17-13-9-10(18)1-6-14(13)27(25,26)23-11-2-4-12(5-3-11)24-8-7-15(22-24)16(19,20)21/h1-9,23H.
What are the key properties of 2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide?
2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide has a molecular weight of 419.79 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 3839906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).