N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide

C18H14ClF3N4O4S — CID 17174969

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide
SMILESO=c1n(-c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)c(=O)n2n1CCC2
InChIInChI=1S/C18H14ClF3N4O4S/c19-14-7-2-11(18(20,21)22)10-15(14)23-31(29,30)13-5-3-12(4-6-13)26-16(27)24-8-1-9-25(24)17(26)28/h2-7,10,23H,1,8-9H2
InChIKeySXCWYGNGCHBKST-UHFFFAOYSA-N
MW474.85 g/mol
LogP2.68
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide (PubChem CID 17174969) has the molecular formula C18H14ClF3N4O4S and a molecular weight of 474.85 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide
PubChem CID17174969
Molecular FormulaC18H14ClF3N4O4S
Molecular Weight474.85 g/mol
Exact Mass474.04
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide
SMILESO=c1n(-c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)c(=O)n2n1CCC2
InChIInChI=1S/C18H14ClF3N4O4S/c19-14-7-2-11(18(20,21)22)10-15(14)23-31(29,30)13-5-3-12(4-6-13)26-16(27)24-8-1-9-25(24)17(26)28/h2-7,10,23H,1,8-9H2
InChIKeySXCWYGNGCHBKST-UHFFFAOYSA-N
XLogP2.68
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.85
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694530
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694717
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
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N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxy-3-methylbenzenesulfonamide
CID 5162311
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 113220712
N-cycloheptyl-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide
CID 17139394
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-2-methylsulfanylphenyl]acetamide
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3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-N-(3,4-dichlorophenyl)benzamide
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N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 21177408
4-chloro-N-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide (CID 17174969) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide is O=c1n(-c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)c(=O)n2n1CCC2.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide?
The InChIKey is SXCWYGNGCHBKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O4S/c19-14-7-2-11(18(20,21)22)10-15(14)23-31(29,30)13-5-3-12(4-6-13)26-16(27)24-8-1-9-25(24)17(26)28/h2-7,10,23H,1,8-9H2.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide has a molecular weight of 474.85 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 17174969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).