N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide

C24H31FN2O4S2 — CID 55859325

IUPACN-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(Oc2c(C)cccc2C)CC1
InChIInChI=1S/C24H31FN2O4S2/c1-17-7-6-8-18(2)23(17)31-19-11-14-27(15-12-19)24(28)21(13-16-32-3)26-33(29,30)22-10-5-4-9-20(22)25/h4-10,19,21,26H,11-16H2,1-3H3
InChIKeyHNHLTCBFLLXKRE-UHFFFAOYSA-N
MW494.65 g/mol
LogP3.91
Rot. Bonds9

About N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide

N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 55859325) has the molecular formula C24H31FN2O4S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
PubChem CID55859325
Molecular FormulaC24H31FN2O4S2
Molecular Weight494.65 g/mol
Exact Mass494.17
IUPAC NameN-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(Oc2c(C)cccc2C)CC1
InChIInChI=1S/C24H31FN2O4S2/c1-17-7-6-8-18(2)23(17)31-19-11-14-27(15-12-19)24(28)21(13-16-32-3)26-33(29,30)22-10-5-4-9-20(22)25/h4-10,19,21,26H,11-16H2,1-3H3
InChIKeyHNHLTCBFLLXKRE-UHFFFAOYSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55975657
2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
CID 55396893
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 24537371
N-[1-[4-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119559965
N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119542866
N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55338738
N-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55859139
[(2R)-1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-1-oxopropan-2-yl]urea
CID 94636207
2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 24687371
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 26873336
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55527382
N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide (CID 55859325) is N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(Oc2c(C)cccc2C)CC1.
What is the InChIKey of N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The InChIKey is HNHLTCBFLLXKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O4S2/c1-17-7-6-8-18(2)23(17)31-19-11-14-27(15-12-19)24(28)21(13-16-32-3)26-33(29,30)22-10-5-4-9-20(22)25/h4-10,19,21,26H,11-16H2,1-3H3.
What are the key properties of N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 494.65 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 55859325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).