1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile

C12H14N2O2S — CID 116942985

IUPAC1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(C(N)C2(C#N)CC2)cc1
InChIInChI=1S/C12H14N2O2S/c1-17(15,16)10-4-2-9(3-5-10)11(14)12(8-13)6-7-12/h2-5,11H,6-7,14H2,1H3
InChIKeySSTCSLAAHIZDDU-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.39
Rot. Bonds3

About 1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile

1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile (PubChem CID 116942985) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile
PubChem CID116942985
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(C(N)C2(C#N)CC2)cc1
InChIInChI=1S/C12H14N2O2S/c1-17(15,16)10-4-2-9(3-5-10)11(14)12(8-13)6-7-12/h2-5,11H,6-7,14H2,1H3
InChIKeySSTCSLAAHIZDDU-UHFFFAOYSA-N
XLogP1.39
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

amino-(4-methylsulfonylphenyl)methanol
CID 116939660
3-bromo-2-(4-methylsulfonylphenyl)propanenitrile
CID 63216422
1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile
CID 66748522
1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclopropane-1-carbonitrile
CID 116942996
2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
CID 63238056
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(4-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 24689230
(R)-cyclobutyl-(4-methylsulfonylphenyl)methanamine
CID 96674488
1-(4-methylsulfonylanilino)cyclohexane-1-carbonitrile
CID 126549254
3-[amino-(4-methylsulfonylphenyl)methyl]cyclobutan-1-amine
CID 116937380
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile (CID 116942985) is 1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile is CS(=O)(=O)c1ccc(C(N)C2(C#N)CC2)cc1.
What is the InChIKey of 1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile?
The InChIKey is SSTCSLAAHIZDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-17(15,16)10-4-2-9(3-5-10)11(14)12(8-13)6-7-12/h2-5,11H,6-7,14H2,1H3.
What are the key properties of 1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile?
1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile has a molecular weight of 250.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116942985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).