1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

C11H12N2O2S — CID 102568995

IUPAC1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)C2CC2(N)C#N)cc1
InChIInChI=1S/C11H12N2O2S/c1-8-2-4-9(5-3-8)16(14,15)10-6-11(10,13)7-12/h2-5,10H,6,13H2,1H3
InChIKeyWCGFXTUNWKRXHI-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.76
Rot. Bonds2

About 1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 102568995) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID102568995
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)C2CC2(N)C#N)cc1
InChIInChI=1S/C11H12N2O2S/c1-8-2-4-9(5-3-8)16(14,15)10-6-11(10,13)7-12/h2-5,10H,6,13H2,1H3
InChIKeyWCGFXTUNWKRXHI-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 99999388
trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 99999413
cis-(1R,2R)-1-amino-2-methylsulfonylcyclopropane-1-carbonitrile
CID 99998328
(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124746294
cis-(1S,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 99999781
[(2R)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 99999694
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 99999804
1-amino-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570302
cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999528
(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748209
trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999847

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of 1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (CID 102568995) is 1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is Cc1ccc(S(=O)(=O)C2CC2(N)C#N)cc1.
What is the InChIKey of 1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is WCGFXTUNWKRXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-8-2-4-9(5-3-8)16(14,15)10-6-11(10,13)7-12/h2-5,10H,6,13H2,1H3.
What are the key properties of 1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 236.30 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 102568995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).