(3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide

C13H18FN3O3S2 — CID 124844073

IUPAC(3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C\c2ccc(F)s2)C1
InChIInChI=1S/C13H18FN3O3S2/c1-2-22(19,20)17-7-3-4-10(9-17)13(18)16-15-8-11-5-6-12(14)21-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,16,18)/b15-8-/t10-/m0/s1
InChIKeyFPDATMIEAPXNTM-SOOGHKCXSA-N
MW347.44 g/mol
LogP1.40
Rot. Bonds5

About (3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide

(3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide (PubChem CID 124844073) has the molecular formula C13H18FN3O3S2 and a molecular weight of 347.44 g/mol. Its IUPAC name is (3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide
PubChem CID124844073
Molecular FormulaC13H18FN3O3S2
Molecular Weight347.44 g/mol
Exact Mass347.08
IUPAC Name(3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C\c2ccc(F)s2)C1
InChIInChI=1S/C13H18FN3O3S2/c1-2-22(19,20)17-7-3-4-10(9-17)13(18)16-15-8-11-5-6-12(14)21-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,16,18)/b15-8-/t10-/m0/s1
InChIKeyFPDATMIEAPXNTM-SOOGHKCXSA-N
XLogP1.40
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
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

1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 17126438
1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide
CID 17087853
1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide
CID 135621504
1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide
CID 135622933
1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
CID 17349650
(3R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409027
(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27512193
1-(benzenesulfonyl)-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
CID 17349457
(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 41447084
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide
CID 17126443
1-ethylsulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 17018131

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide (CID 124844073) is (3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C\c2ccc(F)s2)C1.
What is the InChIKey of (3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide?
The InChIKey is FPDATMIEAPXNTM-SOOGHKCXSA-N. The full InChI is InChI=1S/C13H18FN3O3S2/c1-2-22(19,20)17-7-3-4-10(9-17)13(18)16-15-8-11-5-6-12(14)21-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,16,18)/b15-8-/t10-/m0/s1.
What are the key properties of (3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide?
(3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide is sourced from PubChem (CID 124844073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).