N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide

C21H19F4N3O2S — CID 169372834

IUPACN-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)c(F)c2)cc1
InChIInChI=1S/C21H19F4N3O2S/c1-13-6-9-15(10-7-13)31(29,30)27-14-8-11-19(17(22)12-14)28-18-5-3-2-4-16(18)20(26-28)21(23,24)25/h6-12,27H,2-5H2,1H3
InChIKeyHVEOHZWZYHOWTM-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.02
Rot. Bonds4

About N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide

N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 169372834) has the molecular formula C21H19F4N3O2S and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID169372834
Molecular FormulaC21H19F4N3O2S
Molecular Weight453.46 g/mol
Exact Mass453.11
IUPAC NameN-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)c(F)c2)cc1
InChIInChI=1S/C21H19F4N3O2S/c1-13-6-9-15(10-7-13)31(29,30)27-14-8-11-19(17(22)12-14)28-18-5-3-2-4-16(18)20(26-28)21(23,24)25/h6-12,27H,2-5H2,1H3
InChIKeyHVEOHZWZYHOWTM-UHFFFAOYSA-N
XLogP5.02
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

3-cyano-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide
CID 59531708
3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide
CID 59531753
2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide
CID 59532263
1-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one
CID 24953017
3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
CID 19626969
4-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 20962746
[2-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
CID 169371107
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169369956
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
5-(trifluoromethyl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]aniline
CID 19627043
N-(7-fluoronaphthalen-2-yl)-4-methylbenzenesulfonamide
CID 132500915
2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile
CID 69172515

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide (CID 169372834) is N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)c(F)c2)cc1.
What is the InChIKey of N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is HVEOHZWZYHOWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2S/c1-13-6-9-15(10-7-13)31(29,30)27-14-8-11-19(17(22)12-14)28-18-5-3-2-4-16(18)20(26-28)21(23,24)25/h6-12,27H,2-5H2,1H3.
What are the key properties of N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide?
N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 453.46 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169372834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).