(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide

C21H33FN3O3S+ — CID 9473978

IUPAC(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H32FN3O3S/c1-17-6-2-3-13-24(17)14-5-12-23-21(26)18-7-4-15-25(16-18)29(27,28)20-10-8-19(22)9-11-20/h8-11,17-18H,2-7,12-16H2,1H3,(H,23,26)/p+1/t17-,18+/m0/s1
InChIKeyUVAMNWRTDPXNPO-ZWKOTPCHSA-O
MW426.58 g/mol
LogP1.19
Rot. Bonds7

About (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide

(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide (PubChem CID 9473978) has the molecular formula C21H33FN3O3S+ and a molecular weight of 426.58 g/mol. Its IUPAC name is (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide
PubChem CID9473978
Molecular FormulaC21H33FN3O3S+
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC Name(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H32FN3O3S/c1-17-6-2-3-13-24(17)14-5-12-23-21(26)18-7-4-15-25(16-18)29(27,28)20-10-8-19(22)9-11-20/h8-11,17-18H,2-7,12-16H2,1H3,(H,23,26)/p+1/t17-,18+/m0/s1
InChIKeyUVAMNWRTDPXNPO-ZWKOTPCHSA-O
XLogP1.19
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977
1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide
CID 4076674
N-[3-(4-fluorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168061
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9472669
1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide
CID 46438856
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 27539403
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9472505
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 100669260
1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 133168217
N-[3-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119431683

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide (CID 9473978) is (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide is C[C@H]1CCCC[NH+]1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide?
The InChIKey is UVAMNWRTDPXNPO-ZWKOTPCHSA-O. The full InChI is InChI=1S/C21H32FN3O3S/c1-17-6-2-3-13-24(17)14-5-12-23-21(26)18-7-4-15-25(16-18)29(27,28)20-10-8-19(22)9-11-20/h8-11,17-18H,2-7,12-16H2,1H3,(H,23,26)/p+1/t17-,18+/m0/s1.
What are the key properties of (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide?
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide has a molecular weight of 426.58 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 9473978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).