cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C17H23NO4S — CID 134881273

IUPACcyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)[C@@H]2C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C17H23NO4S/c1-12-8-10-15(11-9-12)23(20,21)18-13(2)16(18)17(19)22-14-6-4-3-5-7-14/h8-11,13-14,16H,3-7H2,1-2H3/t13-,16-,18?/m1/s1
InChIKeyBENHVYFZNZKYKS-HZBOCPGUSA-N
MW337.44 g/mol
LogP2.63
Rot. Bonds4

About cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 134881273) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID134881273
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namecyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)[C@@H]2C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C17H23NO4S/c1-12-8-10-15(11-9-12)23(20,21)18-13(2)16(18)17(19)22-14-6-4-3-5-7-14/h8-11,13-14,16H,3-7H2,1-2H3/t13-,16-,18?/m1/s1
InChIKeyBENHVYFZNZKYKS-HZBOCPGUSA-N
XLogP2.63
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1,4-bis[(4-methylphenyl)sulfonyl]-2-piperazinecarboxylate
CID 2974596
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
Ethyl 1-[4-(fluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541866
2-Aziridinecarboxylic acid,1-[(4-methylphenyl)sulfonyl]-2-(trifluoromethyl)-, ethyl ester, (2S)-
CID 76417292
methyl (2R)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10467539
Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
CID 5469132
Ethyl (2S)-1-(4-methylbenzene-1-sulfonyl)-2-(trifluoromethyl)aziridine-2-carboxylate
CID 56837208
ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 101395251
ethyl (5R)-5-fluoro-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 176439062
N-Tolylsulfonylaziridine-2,2-dicarboxylic acid diethyl ester
CID 582727

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 134881273) is cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is Cc1ccc(S(=O)(=O)N2[C@H](C)[C@@H]2C(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is BENHVYFZNZKYKS-HZBOCPGUSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12-8-10-15(11-9-12)23(20,21)18-13(2)16(18)17(19)22-14-6-4-3-5-7-14/h8-11,13-14,16H,3-7H2,1-2H3/t13-,16-,18?/m1/s1.
What are the key properties of cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 134881273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).