1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide

C15H22N2O3S — CID 166643379

IUPAC1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide
SMILESCCCCCCc1ccc(S(=O)(=O)N2CC2C(N)=O)cc1
InChIInChI=1S/C15H22N2O3S/c1-2-3-4-5-6-12-7-9-13(10-8-12)21(19,20)17-11-14(17)15(16)18/h7-10,14H,2-6,11H2,1H3,(H2,16,18)
InChIKeyHSLNRFGWSNCURN-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.67
Rot. Bonds8

About 1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide

1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide (PubChem CID 166643379) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide.

Molecular Properties

Compound Name1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide
PubChem CID166643379
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide
SMILESCCCCCCc1ccc(S(=O)(=O)N2CC2C(N)=O)cc1
InChIInChI=1S/C15H22N2O3S/c1-2-3-4-5-6-12-7-9-13(10-8-12)21(19,20)17-11-14(17)15(16)18/h7-10,14H,2-6,11H2,1H3,(H2,16,18)
InChIKeyHSLNRFGWSNCURN-UHFFFAOYSA-N
XLogP1.67
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
CID 167345324
1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide
CID 166643391
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 3790655
1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide
CID 167345359
2-methyl-1-(4-pentylphenyl)sulfonylpiperidine
CID 3419634
2-[4-(4-hexylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 84558276
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-nonylbenzenesulfonamide
CID 19845394
4-heptacosylbenzenesulfonic acid
CID 101306334
ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3850951
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide?
The IUPAC name of 1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide (CID 166643379) is 1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide.
What is the SMILES notation for 1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide?
The canonical SMILES for 1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide is CCCCCCc1ccc(S(=O)(=O)N2CC2C(N)=O)cc1.
What is the InChIKey of 1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide?
The InChIKey is HSLNRFGWSNCURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-3-4-5-6-12-7-9-13(10-8-12)21(19,20)17-11-14(17)15(16)18/h7-10,14H,2-6,11H2,1H3,(H2,16,18).
What are the key properties of 1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide?
1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide is sourced from PubChem (CID 166643379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).