N-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide

C22H18F3N3O3S — CID 172784038

IUPACN-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(c1ccccc1)n1[nH]c(=O)c2cc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H18F3N3O3S/c1-14(15-6-3-2-4-7-15)28-20-11-10-17(13-19(20)21(29)26-28)27-32(30,31)18-9-5-8-16(12-18)22(23,24)25/h2-14,27H,1H3,(H,26,29)
InChIKeyOQHLOCXBABFHEI-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.76
Rot. Bonds5

About N-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 172784038) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is N-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID172784038
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC NameN-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(c1ccccc1)n1[nH]c(=O)c2cc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H18F3N3O3S/c1-14(15-6-3-2-4-7-15)28-20-11-10-17(13-19(20)21(29)26-28)27-32(30,31)18-9-5-8-16(12-18)22(23,24)25/h2-14,27H,1H3,(H,26,29)
InChIKeyOQHLOCXBABFHEI-UHFFFAOYSA-N
XLogP4.76
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-phenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43012056
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3827333
N-(2,2-diphenylethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3312193
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3860471
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
N-(1-benzyl-3-oxo-2H-indazol-5-yl)-3-phenoxybenzenesulfonamide
CID 11691332
1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
CID 49186446
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 155962881
1-methyl-2-oxo-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]quinoline-6-sulfonamide
CID 21015297
N-benzyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2548502
N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 141108251

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 172784038) is N-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide is CC(c1ccccc1)n1[nH]c(=O)c2cc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of N-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OQHLOCXBABFHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-14(15-6-3-2-4-7-15)28-20-11-10-17(13-19(20)21(29)26-28)27-32(30,31)18-9-5-8-16(12-18)22(23,24)25/h2-14,27H,1H3,(H,26,29).
What are the key properties of N-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 461.47 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-1-(1-phenylethyl)-2H-indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 172784038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).