tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate

C16H22ClNO4S — CID 58724137

IUPACtert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C16H22ClNO4S/c1-16(2,3)22-15(19)18-10-8-12(9-11-18)23(20,21)14-7-5-4-6-13(14)17/h4-7,12H,8-11H2,1-3H3
InChIKeySSCCSHVOSLPPFR-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.51
Rot. Bonds2

About tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate

tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate (PubChem CID 58724137) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate
PubChem CID58724137
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Nametert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C16H22ClNO4S/c1-16(2,3)22-15(19)18-10-8-12(9-11-18)23(20,21)14-7-5-4-6-13(14)17/h4-7,12H,8-11H2,1-3H3
InChIKeySSCCSHVOSLPPFR-UHFFFAOYSA-N
XLogP3.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate (CID 58724137) is tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate?
The InChIKey is SSCCSHVOSLPPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4S/c1-16(2,3)22-15(19)18-10-8-12(9-11-18)23(20,21)14-7-5-4-6-13(14)17/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate?
tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate has a molecular weight of 359.88 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 58724137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).