phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate

C17H24N2O4S — CID 55915492

IUPACphenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate
SMILESO=C(NC1CC1)C1CCN(CCS(=O)(=O)Oc2ccccc2)CC1
InChIInChI=1S/C17H24N2O4S/c20-17(18-15-6-7-15)14-8-10-19(11-9-14)12-13-24(21,22)23-16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H,18,20)
InChIKeyBLBRLUXXIJVFBF-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.39
Rot. Bonds7

About phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate

phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate (PubChem CID 55915492) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate
PubChem CID55915492
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Namephenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate
SMILESO=C(NC1CC1)C1CCN(CCS(=O)(=O)Oc2ccccc2)CC1
InChIInChI=1S/C17H24N2O4S/c20-17(18-15-6-7-15)14-8-10-19(11-9-14)12-13-24(21,22)23-16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H,18,20)
InChIKeyBLBRLUXXIJVFBF-UHFFFAOYSA-N
XLogP1.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate
CID 18292590
1-benzyl-N-cyclopentylpiperidine-4-carboxamide
CID 2186968
2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid
CID 126785814
N-cyclopropyl-1-[(4-phenylpyrazol-1-yl)methyl]piperidine-4-carboxamide
CID 51097163
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
N-[1-[2-(2-acetylphenoxy)ethyl]piperidin-4-yl]cyclopropanecarboxamide
CID 37469462
1-acetyl-N-(1-benzylpiperidin-4-yl)piperidine-4-carboxamide
CID 108804424
1-(2-cyanoethyl)-N-cyclopropylpiperidine-4-carboxamide
CID 47314367
N-(1-propylpiperidin-4-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55543864
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 16613527
N-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylpropyl]piperidine-4-carboxamide
CID 51127471
N-cycloheptyl-1-[(2-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 30137317

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate (CID 55915492) is phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate is O=C(NC1CC1)C1CCN(CCS(=O)(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate?
The InChIKey is BLBRLUXXIJVFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c20-17(18-15-6-7-15)14-8-10-19(11-9-14)12-13-24(21,22)23-16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H,18,20).
What are the key properties of phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate?
phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate has a molecular weight of 352.46 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate is sourced from PubChem (CID 55915492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).