tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

C19H27ClN2O4S — CID 146372763

IUPACtert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C19H27ClN2O4S/c1-19(2,3)26-18(23)21-12-17(13-21)27(24,25)22-10-8-15(9-11-22)14-4-6-16(20)7-5-14/h4-7,15,17H,8-13H2,1-3H3
InChIKeyHXSRLHKFCZXBQM-UHFFFAOYSA-N
MW414.96 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (PubChem CID 146372763) has the molecular formula C19H27ClN2O4S and a molecular weight of 414.96 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
PubChem CID146372763
Molecular FormulaC19H27ClN2O4S
Molecular Weight414.96 g/mol
Exact Mass414.14
IUPAC Nametert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C19H27ClN2O4S/c1-19(2,3)26-18(23)21-12-17(13-21)27(24,25)22-10-8-15(9-11-22)14-4-6-16(20)7-5-14/h4-7,15,17H,8-13H2,1-3H3
InChIKeyHXSRLHKFCZXBQM-UHFFFAOYSA-N
XLogP3.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Chloro-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 27281794
Tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate
CID 71219472
Tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146373088
tert-Butyl 4-(((2-chloro-6-fluorophenyl)methylsulfonamido)methyl)piperidine-1-carboxylate
CID 71630253
tert-Butyl 3-(((2-chloro-6-fluorophenyl)methylsulfonamido)methyl)piperidine-1-carboxylate
CID 71631182
tert-Butyl 3-(1-(2-chloro-6-fluorophenyl)-N-methylmethylsulfonamido)piperidine-1-carboxylate
CID 71646978
Tert-butyl (1-((2-chloro-6-fluorobenzyl)sulfonyl)piperidin-3-yl)(methyl)carbamate
CID 71647045
tert-Butyl 4-(1-(2-chloro-6-fluorophenyl)-N-methylmethylsulfonamido)piperidine-1-carboxylate
CID 71647205
Tert-butyl (1-((2-chloro-6-fluorobenzyl)sulfonyl)piperidin-4-yl)(methyl)carbamate
CID 71647271
tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 97166855
tert-butyl (3R)-3-[(2-chloro-6-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 97166856
tert-butyl N-[(3R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate
CID 97166979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (CID 146372763) is tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The InChIKey is HXSRLHKFCZXBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4S/c1-19(2,3)26-18(23)21-12-17(13-21)27(24,25)22-10-8-15(9-11-22)14-4-6-16(20)7-5-14/h4-7,15,17H,8-13H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate has a molecular weight of 414.96 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 146372763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).