methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate

C22H35NO4S — CID 167345324

IUPACmethyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)N2CC2C(=O)OC)cc1
InChIInChI=1S/C22H35NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-19-14-16-20(17-15-19)28(25,26)23-18-21(23)22(24)27-2/h14-17,21H,3-13,18H2,1-2H3
InChIKeyJVXXJQLFRTXJGY-UHFFFAOYSA-N
MW409.59 g/mol
LogP4.70
Rot. Bonds14

About methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate

methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 167345324) has the molecular formula C22H35NO4S and a molecular weight of 409.59 g/mol. Its IUPAC name is methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID167345324
Molecular FormulaC22H35NO4S
Molecular Weight409.59 g/mol
Exact Mass409.23
IUPAC Namemethyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)N2CC2C(=O)OC)cc1
InChIInChI=1S/C22H35NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-19-14-16-20(17-15-19)28(25,26)23-18-21(23)22(24)27-2/h14-17,21H,3-13,18H2,1-2H3
InChIKeyJVXXJQLFRTXJGY-UHFFFAOYSA-N
XLogP4.70
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.59
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide
CID 166643391
1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide
CID 166643379
methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate
CID 166643397
methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
CID 166643474
methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 617150
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
2-methyl-1-(4-pentylphenyl)sulfonylpiperidine
CID 3419634
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732202
methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10740862
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
2-[4-(4-hexylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 84558276

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate (CID 167345324) is methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate is CCCCCCCCCCCCc1ccc(S(=O)(=O)N2CC2C(=O)OC)cc1.
What is the InChIKey of methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is JVXXJQLFRTXJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-19-14-16-20(17-15-19)28(25,26)23-18-21(23)22(24)27-2/h14-17,21H,3-13,18H2,1-2H3.
What are the key properties of methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate?
methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 409.59 g/mol, XLogP of 4.70, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 167345324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).