2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile

C18H12F2N2O3S — CID 146604647

IUPAC2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)cc(C1CC1)n2S(=O)(=O)c1cc(F)cc(F)c1O
InChIInChI=1S/C18H12F2N2O3S/c19-13-7-14(20)18(23)17(8-13)26(24,25)22-15-4-1-10(9-21)5-12(15)6-16(22)11-2-3-11/h1,4-8,11,23H,2-3H2
InChIKeyWAHBUQGZWVORHP-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.61
Rot. Bonds3

About 2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile

2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile (PubChem CID 146604647) has the molecular formula C18H12F2N2O3S and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile
PubChem CID146604647
Molecular FormulaC18H12F2N2O3S
Molecular Weight374.37 g/mol
Exact Mass374.05
IUPAC Name2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)cc(C1CC1)n2S(=O)(=O)c1cc(F)cc(F)c1O
InChIInChI=1S/C18H12F2N2O3S/c19-13-7-14(20)18(23)17(8-13)26(24,25)22-15-4-1-10(9-21)5-12(15)6-16(22)11-2-3-11/h1,4-8,11,23H,2-3H2
InChIKeyWAHBUQGZWVORHP-UHFFFAOYSA-N
XLogP3.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile
CID 146604343
3-chloro-5-(5-chloro-2-phenylindol-1-yl)sulfonyl-4-hydroxybenzamide;3-chloro-5-(5-chloro-2-phenylindol-1-yl)sulfonyl-4-hydroxybenzonitrile;2-(5-chloro-2-phenylindol-1-yl)sulfonyl-4-fluorophenol;1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-(3-fluorophenyl)indole-5-carbonitrile;1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-phenylindole-5-carbonitrile
CID 158463113
2-hydroxy-1-(2-methoxyphenyl)sulfonylindole-5-carbonitrile
CID 90862686
2-(5-chloro-2-pyrazin-2-ylindol-1-yl)sulfonyl-4,6-difluorophenol
CID 146604379
1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile
CID 89395225
4-cyano-2-fluorobenzenesulfonic acid
CID 58462884
5-cyano-2-fluorobenzenesulfonamide
CID 67530919
3-cyclopropyl-4-(5-fluoro-2-hydroxyphenyl)benzonitrile
CID 168908239
1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile
CID 70811927
2-cyclopropylquinazoline-6-carbonitrile
CID 23082042
1-methyl-2-(2,4,6-trifluorophenyl)benzimidazole-5-carbonitrile
CID 65100751
2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
CID 91063474

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile?
The IUPAC name of 2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile (CID 146604647) is 2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile?
The canonical SMILES for 2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile is N#Cc1ccc2c(c1)cc(C1CC1)n2S(=O)(=O)c1cc(F)cc(F)c1O.
What is the InChIKey of 2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile?
The InChIKey is WAHBUQGZWVORHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O3S/c19-13-7-14(20)18(23)17(8-13)26(24,25)22-15-4-1-10(9-21)5-12(15)6-16(22)11-2-3-11/h1,4-8,11,23H,2-3H2.
What are the key properties of 2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile?
2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile has a molecular weight of 374.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile is sourced from PubChem (CID 146604647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).