4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile

C15H14N2O2S — CID 114485209

IUPAC4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C15H14N2O2S/c1-11-8-12(9-16)2-3-13(11)10-20(18,19)15-6-4-14(17)5-7-15/h2-8H,10,17H2,1H3
InChIKeyMMNJZNWJNVWOIE-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.42
Rot. Bonds3

About 4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile

4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile (PubChem CID 114485209) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile
PubChem CID114485209
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C15H14N2O2S/c1-11-8-12(9-16)2-3-13(11)10-20(18,19)15-6-4-14(17)5-7-15/h2-8H,10,17H2,1H3
InChIKeyMMNJZNWJNVWOIE-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

4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486356
3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]benzonitrile
CID 60731049
4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486300
3-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367834
3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile
CID 114486065
4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile
CID 114486330
2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367448
4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile
CID 114486064
3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid
CID 114482347
4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile
CID 102670777
3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile
CID 64691648
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile (CID 114485209) is 4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile?
The InChIKey is MMNJZNWJNVWOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-11-8-12(9-16)2-3-13(11)10-20(18,19)15-6-4-14(17)5-7-15/h2-8H,10,17H2,1H3.
What are the key properties of 4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile?
4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile 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 4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114485209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).