1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide

C13H18N2O3S — CID 167345359

IUPAC1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC2C(N)=O)cc1
InChIInChI=1S/C13H18N2O3S/c1-13(2,3)9-4-6-10(7-5-9)19(17,18)15-8-11(15)12(14)16/h4-7,11H,8H2,1-3H3,(H2,14,16)
InChIKeyQHBFFHOQJFOLHM-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.84
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide

1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide (PubChem CID 167345359) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide
PubChem CID167345359
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC2C(N)=O)cc1
InChIInChI=1S/C13H18N2O3S/c1-13(2,3)9-4-6-10(7-5-9)19(17,18)15-8-11(15)12(14)16/h4-7,11H,8H2,1-3H3,(H2,14,16)
InChIKeyQHBFFHOQJFOLHM-UHFFFAOYSA-N
XLogP0.84
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.84
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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Related Compounds

(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 126825870
(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2392292
1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide
CID 166643379
3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43172981
methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
CID 166643474
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 630446
[(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 167986877
3-(4-tert-butylphenyl)sulfonyl-2-methyl-1,3-oxazolidine
CID 110740284
tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58178705
[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312453

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide (CID 167345359) is 1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)N2CC2C(N)=O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide?
The InChIKey is QHBFFHOQJFOLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(2,3)9-4-6-10(7-5-9)19(17,18)15-8-11(15)12(14)16/h4-7,11H,8H2,1-3H3,(H2,14,16).
What are the key properties of 1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide?
1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide has a molecular weight of 282.37 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide is sourced from PubChem (CID 167345359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).