1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile

C10H10N2O2S — CID 10799049

IUPAC1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CC2C#N)cc1
InChIInChI=1S/C10H10N2O2S/c1-8-2-4-10(5-3-8)15(13,14)12-7-9(12)6-11/h2-5,9H,7H2,1H3
InChIKeyNHDPDKLSWPSYCR-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.89
Rot. Bonds2

About 1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile

1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile (PubChem CID 10799049) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
PubChem CID10799049
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CC2C#N)cc1
InChIInChI=1S/C10H10N2O2S/c1-8-2-4-10(5-3-8)15(13,14)12-7-9(12)6-11/h2-5,9H,7H2,1H3
InChIKeyNHDPDKLSWPSYCR-UHFFFAOYSA-N
XLogP0.89
TPSA60.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine
CID 10690177
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
CID 59088200

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile (CID 10799049) is 1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile is Cc1ccc(S(=O)(=O)N2CC2C#N)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile?
The InChIKey is NHDPDKLSWPSYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-8-2-4-10(5-3-8)15(13,14)12-7-9(12)6-11/h2-5,9H,7H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile?
1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile has a molecular weight of 222.27 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile is sourced from PubChem (CID 10799049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).