prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate

C15H17NO4S — CID 51173015

IUPACprop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESC#CCOC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H17NO4S/c1-2-12-20-15(17)13-8-10-16(11-9-13)21(18,19)14-6-4-3-5-7-14/h1,3-7,13H,8-12H2
InChIKeyMOCYGBGVBIEEQP-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.26
Rot. Bonds4

About prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate

prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 51173015) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID51173015
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Nameprop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESC#CCOC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H17NO4S/c1-2-12-20-15(17)13-8-10-16(11-9-13)21(18,19)14-6-4-3-5-7-14/h1,3-7,13H,8-12H2
InChIKeyMOCYGBGVBIEEQP-UHFFFAOYSA-N
XLogP1.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18285375
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401
2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 30511430
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18208902
ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8931140
pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 86827180
(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739799
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 41036184
(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 4784120

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 51173015) is prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate is C#CCOC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is MOCYGBGVBIEEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-2-12-20-15(17)13-8-10-16(11-9-13)21(18,19)14-6-4-3-5-7-14/h1,3-7,13H,8-12H2.
What are the key properties of prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 51173015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).