1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile

C16H14N2O2S — CID 71134780

IUPAC1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C#N)ccc32)cc1
InChIInChI=1S/C16H14N2O2S/c1-12-2-5-15(6-3-12)21(19,20)18-9-8-14-10-13(11-17)4-7-16(14)18/h2-7,10H,8-9H2,1H3
InChIKeySACOGGNGOWCZDW-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.62
Rot. Bonds2

About 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile

1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile (PubChem CID 71134780) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
PubChem CID71134780
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C#N)ccc32)cc1
InChIInChI=1S/C16H14N2O2S/c1-12-2-5-15(6-3-12)21(19,20)18-9-8-14-10-13(11-17)4-7-16(14)18/h2-7,10H,8-9H2,1H3
InChIKeySACOGGNGOWCZDW-UHFFFAOYSA-N
XLogP2.62
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-ol
CID 10779793
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanamine
CID 14916960
2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile
CID 44512508
N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxamide
CID 23608841
4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile
CID 20756530
1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile
CID 71604782
1-(2,5-dimethylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]urea
CID 46389735
5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile
CID 139226325
5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 59442060
4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 110737435
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile (CID 71134780) is 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile is Cc1ccc(S(=O)(=O)N2CCc3cc(C#N)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile?
The InChIKey is SACOGGNGOWCZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-12-2-5-15(6-3-12)21(19,20)18-9-8-14-10-13(11-17)4-7-16(14)18/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile?
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile has a molecular weight of 298.37 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile is sourced from PubChem (CID 71134780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).