1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide

C16H24N2O3S — CID 166643391

IUPAC1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide
SMILESCCCCCCc1ccc(S(=O)(=O)N2CC2C(=O)NC)cc1
InChIInChI=1S/C16H24N2O3S/c1-3-4-5-6-7-13-8-10-14(11-9-13)22(20,21)18-12-15(18)16(19)17-2/h8-11,15H,3-7,12H2,1-2H3,(H,17,19)
InChIKeyNBUKACXLYRBVJE-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.93
Rot. Bonds8

About 1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide

1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide (PubChem CID 166643391) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide.

Molecular Properties

Compound Name1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide
PubChem CID166643391
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide
SMILESCCCCCCc1ccc(S(=O)(=O)N2CC2C(=O)NC)cc1
InChIInChI=1S/C16H24N2O3S/c1-3-4-5-6-7-13-8-10-14(11-9-13)22(20,21)18-12-15(18)16(19)17-2/h8-11,15H,3-7,12H2,1-2H3,(H,17,19)
InChIKeyNBUKACXLYRBVJE-UHFFFAOYSA-N
XLogP1.93
TPSA66.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.93
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)sulfonylaziridine-2-carboxamide
CID 166643379
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CID 17486821
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
2-methyl-1-(4-pentylphenyl)sulfonylpiperidine
CID 3419634
(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide
CID 124558467
2-[4-(4-hexylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 84558276
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide
CID 65480615
4-(4-hexylphenyl)sulfonylmorpholine
CID 84557725

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide?
The IUPAC name of 1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide (CID 166643391) is 1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide.
What is the SMILES notation for 1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide?
The canonical SMILES for 1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide is CCCCCCc1ccc(S(=O)(=O)N2CC2C(=O)NC)cc1.
What is the InChIKey of 1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide?
The InChIKey is NBUKACXLYRBVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-4-5-6-7-13-8-10-14(11-9-13)22(20,21)18-12-15(18)16(19)17-2/h8-11,15H,3-7,12H2,1-2H3,(H,17,19).
What are the key properties of 1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide?
1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide has a molecular weight of 324.45 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide is sourced from PubChem (CID 166643391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).