1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide

C17H24N2O4S — CID 50945076

IUPAC1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide
SMILESC=CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)CC)C2)cc1
InChIInChI=1S/C17H24N2O4S/c1-3-12-23-16-9-7-15(8-10-16)18-17(20)14-6-5-11-19(13-14)24(21,22)4-2/h3,7-10,14H,1,4-6,11-13H2,2H3,(H,18,20)
InChIKeyCBNATVLXBUFCRL-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.25
Rot. Bonds7

About 1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide

1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide (PubChem CID 50945076) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide
PubChem CID50945076
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide
SMILESC=CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)CC)C2)cc1
InChIInChI=1S/C17H24N2O4S/c1-3-12-23-16-9-7-15(8-10-16)18-17(20)14-6-5-11-19(13-14)24(21,22)4-2/h3,7-10,14H,1,4-6,11-13H2,2H3,(H,18,20)
InChIKeyCBNATVLXBUFCRL-UHFFFAOYSA-N
XLogP2.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 41447084
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
(3R)-N-(4-carbamoylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447175
1-ethylsulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 17018131
N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50808871
1-(4-methoxyphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide
CID 100655918
(3R)-1-ethylsulfonyl-N-naphthalen-2-ylpiperidine-3-carboxamide
CID 95194931
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 41302469
(3S)-N-(3,4-dimethoxyphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447145
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide
CID 92642045
2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid
CID 119220408
(3S)-1-ethylsulfonyl-N-(3-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 95118412

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide (CID 50945076) is 1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide is C=CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)CC)C2)cc1.
What is the InChIKey of 1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide?
The InChIKey is CBNATVLXBUFCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-3-12-23-16-9-7-15(8-10-16)18-17(20)14-6-5-11-19(13-14)24(21,22)4-2/h3,7-10,14H,1,4-6,11-13H2,2H3,(H,18,20).
What are the key properties of 1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide?
1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 50945076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).