tert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate

C14H18ClNO4S — CID 53425232

IUPACtert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO4S/c1-14(2,3)20-13(17)16-8-12(9-16)21(18,19)11-6-4-10(15)5-7-11/h4-7,12H,8-9H2,1-3H3
InChIKeyDNASMWKSWALNLE-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate

tert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate (PubChem CID 53425232) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate
PubChem CID53425232
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Nametert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO4S/c1-14(2,3)20-13(17)16-8-12(9-16)21(18,19)11-6-4-10(15)5-7-11/h4-7,12H,8-9H2,1-3H3
InChIKeyDNASMWKSWALNLE-UHFFFAOYSA-N
XLogP2.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-({2-[(4-chlorophenyl)sulfonyl]ethyl}thio)ethyl N-butylcarbamate
CID 2819468
1-(3-((4-Chlorophenyl)sulfonyl)azetidin-1-yl)-2,2-dimethylpropan-1-one
CID 71809453
Tert-butyl 3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylate
CID 21978363
tert-Butyl 3-{[(4-fluorophenyl)sulfonyl]methyl}azetidine-1-carboxylate
CID 21978381
(S)-tert-butyl 3-(2-chloro-4-fluorophenylsulfonyl)-pyrrolidine-1-carboxylate
CID 67496058
Tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 67496063
Tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 151651458
Tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylazetidine-1-carboxylate
CID 152014152
tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate
CID 170972341
2-(4-chlorophenyl)sulfonyl-N,N-diethylacetamide
CID 51072356
3-(4-Fluoro-benzenesulfonyl)-azetidine-1-carboxylic acid tert-butyl ester
CID 53425264
Tert-butyl 4-[(4-chlorophenyl)sulfanyl]piperidine-1-carboxylate
CID 11034802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate (CID 53425232) is tert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate?
The InChIKey is DNASMWKSWALNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-14(2,3)20-13(17)16-8-12(9-16)21(18,19)11-6-4-10(15)5-7-11/h4-7,12H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate?
tert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate has a molecular weight of 331.82 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 53425232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).