4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile

C12H16N2O2S — CID 81188216

IUPAC4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile
SMILESCC(C)(N)CS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O2S/c1-12(2,14)9-17(15,16)8-11-5-3-10(7-13)4-6-11/h3-6H,8-9,14H2,1-2H3
InChIKeyRKXFWTJMTJMPFP-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.21
Rot. Bonds4

About 4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile

4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile (PubChem CID 81188216) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile
PubChem CID81188216
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile
SMILESCC(C)(N)CS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O2S/c1-12(2,14)9-17(15,16)8-11-5-3-10(7-13)4-6-11/h3-6H,8-9,14H2,1-2H3
InChIKeyRKXFWTJMTJMPFP-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-amino-2-methylpropyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81189261
4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile
CID 83519164
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine
CID 81189605
2-methyl-1-(thiophen-3-ylmethylsulfonyl)propan-2-amine
CID 81189148
4-(1-sulfanylethylsulfonylmethyl)benzonitrile
CID 167244875
4-(3-cyanopropylsulfonylmethyl)benzonitrile
CID 82183213
1-(4-cyanophenyl)-N-(2,2-dimethylbutyl)methanesulfonamide
CID 103461770
N-(1-aminopropan-2-yl)-1-(4-cyanophenyl)methanesulfonamide
CID 63731343
methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
CID 64692445
4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66230183
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
1-(4-cyanophenyl)-N-ethyl-N-propan-2-ylmethanesulfonamide
CID 43265953

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile (CID 81188216) is 4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile is CC(C)(N)CS(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile?
The InChIKey is RKXFWTJMTJMPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-12(2,14)9-17(15,16)8-11-5-3-10(7-13)4-6-11/h3-6H,8-9,14H2,1-2H3.
What are the key properties of 4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile?
4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile has a molecular weight of 252.34 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 81188216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).