N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide

C16H20FN3O3S — CID 146126952

IUPACN-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CCN(C(=O)c2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C16H20FN3O3S/c1-3-24(22,23)19(2)14-6-8-20(9-7-14)16(21)12-4-5-15(17)13(10-12)11-18/h4-5,10,14H,3,6-9H2,1-2H3
InChIKeyMCOMFXKVIKNBLE-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.58
Rot. Bonds4

About N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide

N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide (PubChem CID 146126952) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide
PubChem CID146126952
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC NameN-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CCN(C(=O)c2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C16H20FN3O3S/c1-3-24(22,23)19(2)14-6-8-20(9-7-14)16(21)12-4-5-15(17)13(10-12)11-18/h4-5,10,14H,3,6-9H2,1-2H3
InChIKeyMCOMFXKVIKNBLE-UHFFFAOYSA-N
XLogP1.58
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide
CID 119046128
N-[1-(2-aminobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide;hydrochloride
CID 119945365
(2R,3S)-2-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]oxolane-3-carboxamide
CID 128989165
5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile
CID 125142396
1-(3,4-difluorobenzoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 110350822
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734210
2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139527190
2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]benzonitrile
CID 162749208
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 68943849
(4-fluoro-3-hydroxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 90382644
N-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 51094004
(4-fluoro-3-sulfanylphenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 107037232

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide?
The IUPAC name of N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide (CID 146126952) is N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide?
The canonical SMILES for N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)C1CCN(C(=O)c2ccc(F)c(C#N)c2)CC1.
What is the InChIKey of N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide?
The InChIKey is MCOMFXKVIKNBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c1-3-24(22,23)19(2)14-6-8-20(9-7-14)16(21)12-4-5-15(17)13(10-12)11-18/h4-5,10,14H,3,6-9H2,1-2H3.
What are the key properties of N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide?
N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide has a molecular weight of 353.42 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 146126952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).