N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C21H30FN3O4S — CID 55805767

IUPACN-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(NCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C1CCCCC1
InChIInChI=1S/C21H30FN3O4S/c22-18-8-10-19(11-9-18)30(28,29)25-14-4-7-17(15-25)21(27)24-13-12-23-20(26)16-5-2-1-3-6-16/h8-11,16-17H,1-7,12-15H2,(H,23,26)(H,24,27)
InChIKeyWBGDWJRVJURUDB-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.04
Rot. Bonds7

About N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 55805767) has the molecular formula C21H30FN3O4S and a molecular weight of 439.55 g/mol. Its IUPAC name is N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID55805767
Molecular FormulaC21H30FN3O4S
Molecular Weight439.55 g/mol
Exact Mass439.19
IUPAC NameN-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(NCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C1CCCCC1
InChIInChI=1S/C21H30FN3O4S/c22-18-8-10-19(11-9-18)30(28,29)25-14-4-7-17(15-25)21(27)24-13-12-23-20(26)16-5-2-1-3-6-16/h8-11,16-17H,1-7,12-15H2,(H,23,26)(H,24,27)
InChIKeyWBGDWJRVJURUDB-UHFFFAOYSA-N
XLogP2.04
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
(3S)-N-cycloheptyl-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9268767
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 27539403
N-[3-(4-fluorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168061
(3S)-1-(4-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 1456645
(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41062304
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide
CID 9473978
1-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2983486
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-4-ylamino)propyl]piperidine-3-carboxamide
CID 41026711
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(furan-2-yl)propyl]piperidine-3-carboxamide
CID 100671897
1-(4-fluorophenyl)sulfonyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 43066980

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 55805767) is N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is O=C(NCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C1CCCCC1.
What is the InChIKey of N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is WBGDWJRVJURUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O4S/c22-18-8-10-19(11-9-18)30(28,29)25-14-4-7-17(15-25)21(27)24-13-12-23-20(26)16-5-2-1-3-6-16/h8-11,16-17H,1-7,12-15H2,(H,23,26)(H,24,27).
What are the key properties of N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 439.55 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 55805767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).