4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile

C17H22N2O2S — CID 75400371

IUPAC4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1C(C)CC2CCCCC21
InChIInChI=1S/C17H22N2O2S/c1-12-7-8-14(11-18)10-17(12)22(20,21)19-13(2)9-15-5-3-4-6-16(15)19/h7-8,10,13,15-16H,3-6,9H2,1-2H3
InChIKeyVHTNJUYMELHYPG-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.21
Rot. Bonds2

About 4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile

4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile (PubChem CID 75400371) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile
PubChem CID75400371
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1C(C)CC2CCCCC21
InChIInChI=1S/C17H22N2O2S/c1-12-7-8-14(11-18)10-17(12)22(20,21)19-13(2)9-15-5-3-4-6-16(15)19/h7-8,10,13,15-16H,3-6,9H2,1-2H3
InChIKeyVHTNJUYMELHYPG-UHFFFAOYSA-N
XLogP3.21
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile?
The IUPAC name of 4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile (CID 75400371) is 4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile?
The canonical SMILES for 4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile is Cc1ccc(C#N)cc1S(=O)(=O)N1C(C)CC2CCCCC21.
What is the InChIKey of 4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile?
The InChIKey is VHTNJUYMELHYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-12-7-8-14(11-18)10-17(12)22(20,21)19-13(2)9-15-5-3-4-6-16(15)19/h7-8,10,13,15-16H,3-6,9H2,1-2H3.
What are the key properties of 4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile?
4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile has a molecular weight of 318.44 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 75400371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).