(3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide

C17H26FN4O3S+ — CID 9205971

IUPAC(3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide
SMILESC[NH+]1CCN(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H25FN4O3S/c1-20-9-11-21(12-10-20)19-17(23)14-3-2-8-22(13-14)26(24,25)16-6-4-15(18)5-7-16/h4-7,14H,2-3,8-13H2,1H3,(H,19,23)/p+1/t14-/m0/s1
InChIKeyCOQLYDIVXNHQCY-AWEZNQCLSA-O
MW385.49 g/mol
LogP-0.91
Rot. Bonds4

About (3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide

(3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide (PubChem CID 9205971) has the molecular formula C17H26FN4O3S+ and a molecular weight of 385.49 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide
PubChem CID9205971
Molecular FormulaC17H26FN4O3S+
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Name(3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide
SMILESC[NH+]1CCN(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H25FN4O3S/c1-20-9-11-21(12-10-20)19-17(23)14-3-2-8-22(13-14)26(24,25)16-6-4-15(18)5-7-16/h4-7,14H,2-3,8-13H2,1H3,(H,19,23)/p+1/t14-/m0/s1
InChIKeyCOQLYDIVXNHQCY-AWEZNQCLSA-O
XLogP-0.91
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(4-methylpiperazin-4-ium-1-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9075254
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
(3S)-N-cycloheptyl-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9268767
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 27539403
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
(3R)-N-(3,4-dichlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26687837
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide
CID 9273373
N-(2,5-dichlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 4018187

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide (CID 9205971) is (3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide is C[NH+]1CCN(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide?
The InChIKey is COQLYDIVXNHQCY-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H25FN4O3S/c1-20-9-11-21(12-10-20)19-17(23)14-3-2-8-22(13-14)26(24,25)16-6-4-15(18)5-7-16/h4-7,14H,2-3,8-13H2,1H3,(H,19,23)/p+1/t14-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide has a molecular weight of 385.49 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide is sourced from PubChem (CID 9205971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).