3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile

C15H14N2O2S — CID 81190191

IUPAC3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
SMILESCc1ccc(N)cc1S(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C15H14N2O2S/c1-11-5-6-14(17)8-15(11)20(18,19)10-13-4-2-3-12(7-13)9-16/h2-8H,10,17H2,1H3
InChIKeyNMSHLZCNQNSSKN-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.42
Rot. Bonds3

About 3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile

3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile (PubChem CID 81190191) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
PubChem CID81190191
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
SMILESCc1ccc(N)cc1S(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C15H14N2O2S/c1-11-5-6-14(17)8-15(11)20(18,19)10-13-4-2-3-12(7-13)9-16/h2-8H,10,17H2,1H3
InChIKeyNMSHLZCNQNSSKN-UHFFFAOYSA-N
XLogP2.42
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 60731180
3-[(2-amino-3-methylphenyl)sulfonylmethyl]benzonitrile
CID 81188599
3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile
CID 82834024
3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81192280
3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81190113
3-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367834
4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline
CID 81191026
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
1-(3-aminophenyl)-N-(5-cyano-2-methylphenyl)methanesulfonamide
CID 62104261
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
N-(4-amino-3-methylphenyl)-1-(3-cyanophenyl)methanesulfonamide
CID 43604837
4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486356

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile (CID 81190191) is 3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile is Cc1ccc(N)cc1S(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile?
The InChIKey is NMSHLZCNQNSSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-11-5-6-14(17)8-15(11)20(18,19)10-13-4-2-3-12(7-13)9-16/h2-8H,10,17H2,1H3.
What are the key properties of 3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile?
3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile has a molecular weight of 286.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 81190191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).