4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile

C12H16N2O2S — CID 114486330

IUPAC4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)(=O)C(C)CN
InChIInChI=1S/C12H16N2O2S/c1-9-5-11(7-14)3-4-12(9)8-17(15,16)10(2)6-13/h3-5,10H,6,8,13H2,1-2H3
InChIKeyUOUMCYOMFSOVPN-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.13
Rot. Bonds4

About 4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile

4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile (PubChem CID 114486330) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile
PubChem CID114486330
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)(=O)C(C)CN
InChIInChI=1S/C12H16N2O2S/c1-9-5-11(7-14)3-4-12(9)8-17(15,16)10(2)6-13/h3-5,10H,6,8,13H2,1-2H3
InChIKeyUOUMCYOMFSOVPN-UHFFFAOYSA-N
XLogP1.13
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile
CID 114486065
4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile
CID 64691816
4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114485209
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile
CID 114486110
3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid
CID 114482347
4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile
CID 114486064
4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486356
3-(1,2-diaminoethyl)-4-ethylbenzonitrile
CID 130062223
4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486300
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
CID 97238595

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile?
The IUPAC name of 4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile (CID 114486330) is 4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1CS(=O)(=O)C(C)CN.
What is the InChIKey of 4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile?
The InChIKey is UOUMCYOMFSOVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9-5-11(7-14)3-4-12(9)8-17(15,16)10(2)6-13/h3-5,10H,6,8,13H2,1-2H3.
What are the key properties of 4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile?
4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile has a molecular weight of 252.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile is sourced from PubChem (CID 114486330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).