3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid

C24H31ClN2O4S — CID 166745093

IUPAC3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid
SMILESCCC(c1cc(S(=O)(=O)O)ccc1C)C1CCN(c2ccc(C(=O)N(C)C)c(Cl)c2)CC1
InChIInChI=1S/C24H31ClN2O4S/c1-5-20(22-15-19(32(29,30)31)8-6-16(22)2)17-10-12-27(13-11-17)18-7-9-21(23(25)14-18)24(28)26(3)4/h6-9,14-15,17,20H,5,10-13H2,1-4H3,(H,29,30,31)
InChIKeyONBZEYOOHIVDDW-UHFFFAOYSA-N
MW479.04 g/mol
LogP5.01
Rot. Bonds6

About 3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid

3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid (PubChem CID 166745093) has the molecular formula C24H31ClN2O4S and a molecular weight of 479.04 g/mol. Its IUPAC name is 3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid
PubChem CID166745093
Molecular FormulaC24H31ClN2O4S
Molecular Weight479.04 g/mol
Exact Mass478.17
IUPAC Name3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid
SMILESCCC(c1cc(S(=O)(=O)O)ccc1C)C1CCN(c2ccc(C(=O)N(C)C)c(Cl)c2)CC1
InChIInChI=1S/C24H31ClN2O4S/c1-5-20(22-15-19(32(29,30)31)8-6-16(22)2)17-10-12-27(13-11-17)18-7-9-21(23(25)14-18)24(28)26(3)4/h6-9,14-15,17,20H,5,10-13H2,1-4H3,(H,29,30,31)
InChIKeyONBZEYOOHIVDDW-UHFFFAOYSA-N
XLogP5.01
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.04
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129197256
2-chloro-N,N-dimethyl-4-[4-[1-[2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 145309780
2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145884
2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145910
2-chloro-N,N-dimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129189006
2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355297
2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360512
4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide
CID 155263038
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360676
2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide
CID 157130819
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355291
(2R)-2-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]-N-ethylpropanamide
CID 95146929

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid (CID 166745093) is 3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid is CCC(c1cc(S(=O)(=O)O)ccc1C)C1CCN(c2ccc(C(=O)N(C)C)c(Cl)c2)CC1.
What is the InChIKey of 3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid?
The InChIKey is ONBZEYOOHIVDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4S/c1-5-20(22-15-19(32(29,30)31)8-6-16(22)2)17-10-12-27(13-11-17)18-7-9-21(23(25)14-18)24(28)26(3)4/h6-9,14-15,17,20H,5,10-13H2,1-4H3,(H,29,30,31).
What are the key properties of 3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid?
3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid has a molecular weight of 479.04 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 166745093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).