2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide

C16H12ClF3N4O2S — CID 52818585

IUPAC2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2ccncc2)n1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H12ClF3N4O2S/c17-13-2-1-12(16(18,19)20)9-14(13)27(25,26)23-15-5-8-24(22-15)10-11-3-6-21-7-4-11/h1-9H,10H2,(H,22,23)
InChIKeyNKWOFKPRRIIXTI-UHFFFAOYSA-N
MW416.81 g/mol
LogP3.80
Rot. Bonds5

About 2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 52818585) has the molecular formula C16H12ClF3N4O2S and a molecular weight of 416.81 g/mol. Its IUPAC name is 2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID52818585
Molecular FormulaC16H12ClF3N4O2S
Molecular Weight416.81 g/mol
Exact Mass416.03
IUPAC Name2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2ccncc2)n1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H12ClF3N4O2S/c17-13-2-1-12(16(18,19)20)9-14(13)27(25,26)23-15-5-8-24(22-15)10-11-3-6-21-7-4-11/h1-9H,10H2,(H,22,23)
InChIKeyNKWOFKPRRIIXTI-UHFFFAOYSA-N
XLogP3.80
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22206532
2-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-(trifluoromethyl)benzenesulfonamide
CID 100674993
5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide
CID 166229444
4-chloro-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22206918
2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22204243
5-chloro-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide
CID 22206944
2-chloro-N-(3,5-difluorophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 35955999
2,4-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22201917
2-chloro-N-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 51557780
2,5-difluoro-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22201923
4-tert-butyl-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22203594
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 17022917

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide (CID 52818585) is 2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccn(Cc2ccncc2)n1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NKWOFKPRRIIXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O2S/c17-13-2-1-12(16(18,19)20)9-14(13)27(25,26)23-15-5-8-24(22-15)10-11-3-6-21-7-4-11/h1-9H,10H2,(H,22,23).
What are the key properties of 2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 416.81 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 52818585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).