tert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate

C16H23NO4S — CID 11067343

IUPACtert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)21-15(18)17-11-9-14(10-12-17)22(19,20)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyKOMXHBTWUSKPAQ-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate

tert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate (PubChem CID 11067343) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate
PubChem CID11067343
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nametert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)21-15(18)17-11-9-14(10-12-17)22(19,20)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyKOMXHBTWUSKPAQ-UHFFFAOYSA-N
XLogP2.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzenesulfonyl)-1-piperidin-1-ylethanone
CID 975540
3-(Benzenesulfonyl)-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 6459212
ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365324
ethyl (3S)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365345
Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate
CID 51051547
2-((4-Fluorophenyl)thio)-1-(4-(methylsulfonyl)piperidin-1-yl)ethanone
CID 86264206
Tert-butyl 4-(phenylthio)piperidine-1-carboxylate
CID 10589836
Tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate
CID 164671381
1-(3,5-Dimethylpiperidin-1-yl)-2-(phenylsulfonyl)ethanone
CID 4434364
1-(4-(Methylsulfonyl)piperidin-1-yl)-3-(phenylthio)propan-1-one
CID 71805677
Ethyl 2-((phenylsulfonyl)methyl)pyrrolidine-1-carboxylate
CID 71805871
tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate
CID 10664945

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate (CID 11067343) is tert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate?
The InChIKey is KOMXHBTWUSKPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(2,3)21-15(18)17-11-9-14(10-12-17)22(19,20)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate?
tert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzenesulfonyl)piperidine-1-carboxylate is sourced from PubChem (CID 11067343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).