1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide

C18H22FN5O3S — CID 135621504

IUPAC1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)C1
InChIInChI=1S/C18H22FN5O3S/c1-2-28(26,27)24-9-3-4-14(12-24)18(25)23-21-11-15-10-20-22-17(15)13-5-7-16(19)8-6-13/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,20,22)(H,23,25)/b21-11+
InChIKeyYPLHJMCIELBTEF-SRZZPIQSSA-N
MW407.47 g/mol
LogP1.73
Rot. Bonds6

About 1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide

1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide (PubChem CID 135621504) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide
PubChem CID135621504
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)C1
InChIInChI=1S/C18H22FN5O3S/c1-2-28(26,27)24-9-3-4-14(12-24)18(25)23-21-11-15-10-20-22-17(15)13-5-7-16(19)8-6-13/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,20,22)(H,23,25)/b21-11+
InChIKeyYPLHJMCIELBTEF-SRZZPIQSSA-N
XLogP1.73
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 124844073
(3R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409027
1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide
CID 17087853
1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 17126438
1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide
CID 135622933
4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide
CID 135533860
(3S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852699
(3R)-N-[(Z)-(3-fluorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409083
N-(5-cyclopropyl-1H-pyrazol-4-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 126834655
1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide
CID 17126443
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide (CID 135621504) is 1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide is CCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)C1.
What is the InChIKey of 1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide?
The InChIKey is YPLHJMCIELBTEF-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c1-2-28(26,27)24-9-3-4-14(12-24)18(25)23-21-11-15-10-20-22-17(15)13-5-7-16(19)8-6-13/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,20,22)(H,23,25)/b21-11+.
What are the key properties of 1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide?
1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide is sourced from PubChem (CID 135621504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).