[4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine

C12H16N2O2S — CID 174752037

IUPAC[4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine
SMILESNCc1ccc(C=CCS(=O)(=O)N2CC2)cc1
InChIInChI=1S/C12H16N2O2S/c13-10-12-5-3-11(4-6-12)2-1-9-17(15,16)14-7-8-14/h1-6H,7-10,13H2
InChIKeyMNQFHYLPSRJSAC-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.80
Rot. Bonds5

About [4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine

[4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine (PubChem CID 174752037) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is [4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine
PubChem CID174752037
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name[4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine
SMILESNCc1ccc(C=CCS(=O)(=O)N2CC2)cc1
InChIInChI=1S/C12H16N2O2S/c13-10-12-5-3-11(4-6-12)2-1-9-17(15,16)14-7-8-14/h1-6H,7-10,13H2
InChIKeyMNQFHYLPSRJSAC-UHFFFAOYSA-N
XLogP0.80
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine?
The IUPAC name of [4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine (CID 174752037) is [4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine.
What is the SMILES notation for [4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine?
The canonical SMILES for [4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine is NCc1ccc(C=CCS(=O)(=O)N2CC2)cc1.
What is the InChIKey of [4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine?
The InChIKey is MNQFHYLPSRJSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c13-10-12-5-3-11(4-6-12)2-1-9-17(15,16)14-7-8-14/h1-6H,7-10,13H2.
What are the key properties of [4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine?
[4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine has a molecular weight of 252.34 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine is sourced from PubChem (CID 174752037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).