1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide

C14H22FN5O3S — CID 171130997

IUPAC1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NN=Cc2c(C)nn(C)c2F)CC1
InChIInChI=1S/C14H22FN5O3S/c1-4-24(22,23)20-7-5-11(6-8-20)14(21)17-16-9-12-10(2)18-19(3)13(12)15/h9,11H,4-8H2,1-3H3,(H,17,21)
InChIKeyRGHOPYOJOQTPTE-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.38
Rot. Bonds5

About 1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide

1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide (PubChem CID 171130997) has the molecular formula C14H22FN5O3S and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide
PubChem CID171130997
Molecular FormulaC14H22FN5O3S
Molecular Weight359.43 g/mol
Exact Mass359.14
IUPAC Name1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NN=Cc2c(C)nn(C)c2F)CC1
InChIInChI=1S/C14H22FN5O3S/c1-4-24(22,23)20-7-5-11(6-8-20)14(21)17-16-9-12-10(2)18-19(3)13(12)15/h9,11H,4-8H2,1-3H3,(H,17,21)
InChIKeyRGHOPYOJOQTPTE-UHFFFAOYSA-N
XLogP0.38
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide (CID 171130997) is 1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NN=Cc2c(C)nn(C)c2F)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is RGHOPYOJOQTPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN5O3S/c1-4-24(22,23)20-7-5-11(6-8-20)14(21)17-16-9-12-10(2)18-19(3)13(12)15/h9,11H,4-8H2,1-3H3,(H,17,21).
What are the key properties of 1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide?
1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 171130997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).