1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile

C11H12N2O2S — CID 102569061

IUPAC1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
SMILESCS(=O)(=O)C1C(c2ccccc2)C1(N)C#N
InChIInChI=1S/C11H12N2O2S/c1-16(14,15)10-9(11(10,13)7-12)8-5-3-2-4-6-8/h2-6,9-10H,13H2,1H3
InChIKeyQIXZYZVEAOQAHO-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.42
Rot. Bonds2

About 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile

1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile (PubChem CID 102569061) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
PubChem CID102569061
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
SMILESCS(=O)(=O)C1C(c2ccccc2)C1(N)C#N
InChIInChI=1S/C11H12N2O2S/c1-16(14,15)10-9(11(10,13)7-12)8-5-3-2-4-6-8/h2-6,9-10H,13H2,1H3
InChIKeyQIXZYZVEAOQAHO-UHFFFAOYSA-N
XLogP0.42
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R)-1-(hydroxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 129412854
(1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile
CID 124746081
1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569080
(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124857450
(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124746294
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 124858260
1-amino-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570302
(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 124748637
1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropane-1-carbonitrile
CID 102570695
(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748209
(1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 129412940
2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102570100

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile?
The IUPAC name of 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile (CID 102569061) is 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile is CS(=O)(=O)C1C(c2ccccc2)C1(N)C#N.
What is the InChIKey of 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile?
The InChIKey is QIXZYZVEAOQAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-16(14,15)10-9(11(10,13)7-12)8-5-3-2-4-6-8/h2-6,9-10H,13H2,1H3.
What are the key properties of 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile?
1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile has a molecular weight of 236.30 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile is sourced from PubChem (CID 102569061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).