1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide

C14H22N4O3S — CID 17087853

IUPAC1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2cccn2C)C1
InChIInChI=1S/C14H22N4O3S/c1-3-22(20,21)18-9-4-6-12(11-18)14(19)16-15-10-13-7-5-8-17(13)2/h5,7-8,10,12H,3-4,6,9,11H2,1-2H3,(H,16,19)/b15-10+
InChIKeyHGFSTTKNVSTQCX-XNTDXEJSSA-N
MW326.42 g/mol
LogP0.54
Rot. Bonds5

About 1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide

1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide (PubChem CID 17087853) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide
PubChem CID17087853
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2cccn2C)C1
InChIInChI=1S/C14H22N4O3S/c1-3-22(20,21)18-9-4-6-12(11-18)14(19)16-15-10-13-7-5-8-17(13)2/h5,7-8,10,12H,3-4,6,9,11H2,1-2H3,(H,16,19)/b15-10+
InChIKeyHGFSTTKNVSTQCX-XNTDXEJSSA-N
XLogP0.54
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 17349660
1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 17126438
(3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 124844073
1-(4-methylphenyl)sulfonyl-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-4-carboxamide
CID 8900427
1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide
CID 135622933
1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide
CID 135621504
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
CID 17349650
1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide
CID 17126443
(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27512193
(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 41447084
(3R)-1-methylsulfonyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]piperidine-3-carboxamide
CID 27520642

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide (CID 17087853) is 1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide is CCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2cccn2C)C1.
What is the InChIKey of 1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide?
The InChIKey is HGFSTTKNVSTQCX-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-3-22(20,21)18-9-4-6-12(11-18)14(19)16-15-10-13-7-5-8-17(13)2/h5,7-8,10,12H,3-4,6,9,11H2,1-2H3,(H,16,19)/b15-10+.
What are the key properties of 1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide?
1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide is sourced from PubChem (CID 17087853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).