N-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide

C22H27FN2O3S — CID 146098829

IUPACN-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide
SMILESCc1ccc(CC2CCN(C(=O)CNS(=O)(=O)c3ccccc3F)CC2)cc1C
InChIInChI=1S/C22H27FN2O3S/c1-16-7-8-19(13-17(16)2)14-18-9-11-25(12-10-18)22(26)15-24-29(27,28)21-6-4-3-5-20(21)23/h3-8,13,18,24H,9-12,14-15H2,1-2H3
InChIKeyFVHKDUYZUSODBC-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.20
Rot. Bonds6

About N-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide

N-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide (PubChem CID 146098829) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide
PubChem CID146098829
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC NameN-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide
SMILESCc1ccc(CC2CCN(C(=O)CNS(=O)(=O)c3ccccc3F)CC2)cc1C
InChIInChI=1S/C22H27FN2O3S/c1-16-7-8-19(13-17(16)2)14-18-9-11-25(12-10-18)22(26)15-24-29(27,28)21-6-4-3-5-20(21)23/h3-8,13,18,24H,9-12,14-15H2,1-2H3
InChIKeyFVHKDUYZUSODBC-UHFFFAOYSA-N
XLogP3.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-fluorobenzenesulfonamide
CID 167988550
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 112995482
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]propane-1-sulfonamide
CID 112995483
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide
CID 126148662
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 119736878
1-(4-benzylpiperidin-1-yl)-2-[(2-fluorophenyl)methylamino]ethanone
CID 108997532
2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide
CID 136543557
2,6-difluoro-N-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 90586387
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]butane-1-sulfonamide
CID 112995484
2-fluoro-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide
CID 90590908
N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 90589626
2-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119403723

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide (CID 146098829) is N-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide is Cc1ccc(CC2CCN(C(=O)CNS(=O)(=O)c3ccccc3F)CC2)cc1C.
What is the InChIKey of N-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide?
The InChIKey is FVHKDUYZUSODBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-16-7-8-19(13-17(16)2)14-18-9-11-25(12-10-18)22(26)15-24-29(27,28)21-6-4-3-5-20(21)23/h3-8,13,18,24H,9-12,14-15H2,1-2H3.
What are the key properties of N-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide?
N-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide has a molecular weight of 418.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 146098829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).