2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide

C27H24F3N5O2S — CID 22980826

IUPAC2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
SMILES[H]/N=C(\C)c1cccc(-n2nc(C(F)(F)F)cc2CN2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1
InChIInChI=1S/C27H24F3N5O2S/c1-17(31)18-5-4-6-21(14-18)35-22(15-26(33-35)27(28,29)30)16-34-12-11-20-13-19(9-10-24(20)34)23-7-2-3-8-25(23)38(32,36)37/h2-10,13-15,31H,11-12,16H2,1H3,(H2,32,36,37)/b31-17+
InChIKeyJCHNBWSKFGHTJP-KBVAKVRCSA-N
MW539.58 g/mol
LogP5.16
Rot. Bonds6

About 2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide

2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide (PubChem CID 22980826) has the molecular formula C27H24F3N5O2S and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
PubChem CID22980826
Molecular FormulaC27H24F3N5O2S
Molecular Weight539.58 g/mol
Exact Mass539.16
IUPAC Name2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
SMILES[H]/N=C(\C)c1cccc(-n2nc(C(F)(F)F)cc2CN2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1
InChIInChI=1S/C27H24F3N5O2S/c1-17(31)18-5-4-6-21(14-18)35-22(15-26(33-35)27(28,29)30)16-34-12-11-20-13-19(9-10-24(20)34)23-7-2-3-8-25(23)38(32,36)37/h2-10,13-15,31H,11-12,16H2,1H3,(H2,32,36,37)/b31-17+
InChIKeyJCHNBWSKFGHTJP-KBVAKVRCSA-N
XLogP5.16
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 392754
CID 392754
N,N-dimethyl-4-[(E)-(1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-4-ylidene)methyl]aniline;trifluoromethanesulfonate
CID 15282960
4-[5-(4-Dimethylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9822818
N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide
CID 24816319
N,N-dimethyl-4-[(Z)-(1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-4-ylidene)methyl]aniline;trifluoromethanesulfonate
CID 5469858
3-[3-methyl-5-[[N-methylsulfonyl-4-(2-sulfamoylphenyl)anilino]methyl]pyrazol-1-yl]benzenecarboximidamide
CID 44368637
N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 46831958
2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 132609278
3-[5-methyl-3-[[N-methylsulfonyl-4-(2-sulfamoylphenyl)anilino]methyl]pyrazol-1-yl]benzenecarboximidamide
CID 44368610
1-[[4-(3,5-Dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 45881129
2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 132609277
4-[5-(2-Dimethylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10740301

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide (CID 22980826) is 2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide is [H]/N=C(\C)c1cccc(-n2nc(C(F)(F)F)cc2CN2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1.
What is the InChIKey of 2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide?
The InChIKey is JCHNBWSKFGHTJP-KBVAKVRCSA-N. The full InChI is InChI=1S/C27H24F3N5O2S/c1-17(31)18-5-4-6-21(14-18)35-22(15-26(33-35)27(28,29)30)16-34-12-11-20-13-19(9-10-24(20)34)23-7-2-3-8-25(23)38(32,36)37/h2-10,13-15,31H,11-12,16H2,1H3,(H2,32,36,37)/b31-17+.
What are the key properties of 2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide?
2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide has a molecular weight of 539.58 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(3-ethanimidoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22980826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).