2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide

C21H25Cl2N3O4S — CID 25008585

IUPAC2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide
SMILESCN(CCCC(=O)N1CCC(O)(c2cccnc2)CC1)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2N3O4S/c1-25(31(29,30)19-7-6-17(22)14-18(19)23)11-3-5-20(27)26-12-8-21(28,9-13-26)16-4-2-10-24-15-16/h2,4,6-7,10,14-15,28H,3,5,8-9,11-13H2,1H3
InChIKeyLBPCKJDXXDLJSY-UHFFFAOYSA-N
MW486.42 g/mol
LogP3.30
Rot. Bonds7

About 2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide

2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide (PubChem CID 25008585) has the molecular formula C21H25Cl2N3O4S and a molecular weight of 486.42 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide
PubChem CID25008585
Molecular FormulaC21H25Cl2N3O4S
Molecular Weight486.42 g/mol
Exact Mass485.09
IUPAC Name2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide
SMILESCN(CCCC(=O)N1CCC(O)(c2cccnc2)CC1)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2N3O4S/c1-25(31(29,30)19-7-6-17(22)14-18(19)23)11-3-5-20(27)26-12-8-21(28,9-13-26)16-4-2-10-24-15-16/h2,4,6-7,10,14-15,28H,3,5,8-9,11-13H2,1H3
InChIKeyLBPCKJDXXDLJSY-UHFFFAOYSA-N
XLogP3.30
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 59820078
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-3-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 97197401
1-(azepan-1-yl)-2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone
CID 126468362
2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone
CID 69322467
ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate
CID 86101343
4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967488
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-(3-oxopiperazin-1-yl)pentane-1,5-dione
CID 127255202
4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943
1-methyl-4-pyridin-3-ylpiperidin-4-ol
CID 4172974
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[(3R)-oxolan-3-yl]ethanone
CID 126441295
(4S)-1-tert-butyl-4-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 97112054
2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone
CID 91761622

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide (CID 25008585) is 2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide is CN(CCCC(=O)N1CCC(O)(c2cccnc2)CC1)S(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide?
The InChIKey is LBPCKJDXXDLJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O4S/c1-25(31(29,30)19-7-6-17(22)14-18(19)23)11-3-5-20(27)26-12-8-21(28,9-13-26)16-4-2-10-24-15-16/h2,4,6-7,10,14-15,28H,3,5,8-9,11-13H2,1H3.
What are the key properties of 2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide?
2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide has a molecular weight of 486.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 25008585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).