ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C18H25NO4S — CID 73089018

IUPACethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)C1C(C2CCCCC2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO4S/c1-3-23-18(20)17-16(14-7-5-4-6-8-14)19(17)24(21,22)15-11-9-13(2)10-12-15/h9-12,14,16-17H,3-8H2,1-2H3
InChIKeyWYDAKWFXCXRQGP-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.88
Rot. Bonds5

About ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 73089018) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID73089018
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Nameethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)C1C(C2CCCCC2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO4S/c1-3-23-18(20)17-16(14-7-5-4-6-8-14)19(17)24(21,22)15-11-9-13(2)10-12-15/h9-12,14,16-17H,3-8H2,1-2H3
InChIKeyWYDAKWFXCXRQGP-UHFFFAOYSA-N
XLogP2.88
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280919
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280791
methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384071
ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384072
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
Ethyl 1-[4-(fluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541866
Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide
CID 16758260
Tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11689682

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 73089018) is ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is CCOC(=O)C1C(C2CCCCC2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is WYDAKWFXCXRQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-3-23-18(20)17-16(14-7-5-4-6-8-14)19(17)24(21,22)15-11-9-13(2)10-12-15/h9-12,14,16-17H,3-8H2,1-2H3.
What are the key properties of ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 73089018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).