1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine

C15H24N2O2S — CID 162400285

IUPAC1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine
SMILESCCCCN1C(CCC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24N2O2S/c1-4-6-12-16-15(7-5-2)17(16)20(18,19)14-10-8-13(3)9-11-14/h8-11,15H,4-7,12H2,1-3H3
InChIKeySYLZKMDXEKSGAB-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.14
Rot. Bonds7

About 1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine

1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine (PubChem CID 162400285) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine.

Molecular Properties

Compound Name1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine
PubChem CID162400285
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine
SMILESCCCCN1C(CCC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24N2O2S/c1-4-6-12-16-15(7-5-2)17(16)20(18,19)14-10-8-13(3)9-11-14/h8-11,15H,4-7,12H2,1-3H3
InChIKeySYLZKMDXEKSGAB-UHFFFAOYSA-N
XLogP3.14
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.14
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,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102507295
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one
CID 10642745
(2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole
CID 100960703

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine?
The IUPAC name of 1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine (CID 162400285) is 1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine.
What is the SMILES notation for 1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine?
The canonical SMILES for 1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine is CCCCN1C(CCC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine?
The InChIKey is SYLZKMDXEKSGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-4-6-12-16-15(7-5-2)17(16)20(18,19)14-10-8-13(3)9-11-14/h8-11,15H,4-7,12H2,1-3H3.
What are the key properties of 1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine?
1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine has a molecular weight of 296.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine is sourced from PubChem (CID 162400285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).