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

C27H27N5O2S — CID 22980825

IUPAC2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
SMILES[H]/N=C(\C)c1cccc(-n2nc(C)cc2CN2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1
InChIInChI=1S/C27H27N5O2S/c1-18-14-24(32(30-18)23-7-5-6-20(16-23)19(2)28)17-31-13-12-22-15-21(10-11-26(22)31)25-8-3-4-9-27(25)35(29,33)34/h3-11,14-16,28H,12-13,17H2,1-2H3,(H2,29,33,34)/b28-19+
InChIKeyFWWKVNADIDXCDA-TURZUDJPSA-N
MW485.61 g/mol
LogP4.45
Rot. Bonds6

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

2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide (PubChem CID 22980825) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
PubChem CID22980825
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
SMILES[H]/N=C(\C)c1cccc(-n2nc(C)cc2CN2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1
InChIInChI=1S/C27H27N5O2S/c1-18-14-24(32(30-18)23-7-5-6-20(16-23)19(2)28)17-31-13-12-22-15-21(10-11-26(22)31)25-8-3-4-9-27(25)35(29,33)34/h3-11,14-16,28H,12-13,17H2,1-2H3,(H2,29,33,34)/b28-19+
InChIKeyFWWKVNADIDXCDA-TURZUDJPSA-N
XLogP4.45
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.45
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

3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
CID 158404603
2-[1-[2-(3-ethylphenyl)-5-methylpyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
CID 22980827
2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10769921
1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]ethanimine
CID 59894352
3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide
CID 22980849
2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
CID 22980828
3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide
CID 142166754
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 85372060
5-methyl-2-[3-(methylsulfinimidoyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10896308
2-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10603555
N-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide
CID 10163281
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide
CID 89364500

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide (CID 22980825) is 2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide is [H]/N=C(\C)c1cccc(-n2nc(C)cc2CN2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1.
What is the InChIKey of 2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide?
The InChIKey is FWWKVNADIDXCDA-TURZUDJPSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-18-14-24(32(30-18)23-7-5-6-20(16-23)19(2)28)17-31-13-12-22-15-21(10-11-26(22)31)25-8-3-4-9-27(25)35(29,33)34/h3-11,14-16,28H,12-13,17H2,1-2H3,(H2,29,33,34)/b28-19+.
What are the key properties of 2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide?
2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide has a molecular weight of 485.61 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22980825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).