1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C19H24ClN3O5S2 — CID 165376791

IUPAC1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2N2CCC(O)CC2)cc1
InChIInChI=1S/C19H24ClN3O5S2/c1-22(2)30(27,28)16-8-6-15(7-9-16)29(25,26)21-18-5-3-4-17(20)19(18)23-12-10-14(24)11-13-23/h3-9,14,21,24H,10-13H2,1-2H3
InChIKeyZDZKYRCCWXUWLK-UHFFFAOYSA-N
MW474.00 g/mol
LogP2.35
Rot. Bonds6

About 1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 165376791) has the molecular formula C19H24ClN3O5S2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
PubChem CID165376791
Molecular FormulaC19H24ClN3O5S2
Molecular Weight474.00 g/mol
Exact Mass473.08
IUPAC Name1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2N2CCC(O)CC2)cc1
InChIInChI=1S/C19H24ClN3O5S2/c1-22(2)30(27,28)16-8-6-15(7-9-16)29(25,26)21-18-5-3-4-17(20)19(18)23-12-10-14(24)11-13-23/h3-9,14,21,24H,10-13H2,1-2H3
InChIKeyZDZKYRCCWXUWLK-UHFFFAOYSA-N
XLogP2.35
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 166130233
5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
CID 175714150
1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 164573141
4-N,4-N-dimethyl-1-N-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]benzene-1,4-disulfonamide
CID 165388902
butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 175797451
ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate
CID 42584197
N,N-dimethyl-4-[4-(methylamino)piperidin-1-yl]benzenesulfonamide
CID 60807414
methyl 3-[(3-chloro-2-morpholin-4-ylphenyl)sulfamoyl]thiophene-2-carboxylate
CID 24602965
4-[[3-chloro-2-(dimethylamino)phenyl]sulfamoyl]benzamide
CID 60532248
N-(3-chloro-2-morpholin-4-ylphenyl)-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 24602966
4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide
CID 177252540
N-(3-chloro-2-morpholin-4-ylphenyl)-2-oxochromene-6-sulfonamide
CID 30782532

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 165376791) is 1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2N2CCC(O)CC2)cc1.
What is the InChIKey of 1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is ZDZKYRCCWXUWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O5S2/c1-22(2)30(27,28)16-8-6-15(7-9-16)29(25,26)21-18-5-3-4-17(20)19(18)23-12-10-14(24)11-13-23/h3-9,14,21,24H,10-13H2,1-2H3.
What are the key properties of 1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 474.00 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 165376791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).