3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide

C18H26ClN3O3S — CID 88708993

IUPAC3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
SMILESCN(C)CCNC(=O)N1CCCC(C(Cc2ccc(Cl)cc2)=S(=O)=O)C1
InChIInChI=1S/C18H26ClN3O3S/c1-21(2)11-9-20-18(23)22-10-3-4-15(13-22)17(26(24)25)12-14-5-7-16(19)8-6-14/h5-8,15H,3-4,9-13H2,1-2H3,(H,20,23)
InChIKeyHJVJLBJRJHXRQA-UHFFFAOYSA-N
MW399.94 g/mol
LogP1.92
Rot. Bonds6

About 3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide

3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide (PubChem CID 88708993) has the molecular formula C18H26ClN3O3S and a molecular weight of 399.94 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
PubChem CID88708993
Molecular FormulaC18H26ClN3O3S
Molecular Weight399.94 g/mol
Exact Mass399.14
IUPAC Name3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
SMILESCN(C)CCNC(=O)N1CCCC(C(Cc2ccc(Cl)cc2)=S(=O)=O)C1
InChIInChI=1S/C18H26ClN3O3S/c1-21(2)11-9-20-18(23)22-10-3-4-15(13-22)17(26(24)25)12-14-5-7-16(19)8-6-14/h5-8,15H,3-4,9-13H2,1-2H3,(H,20,23)
InChIKeyHJVJLBJRJHXRQA-UHFFFAOYSA-N
XLogP1.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 95875436
(3R)-3-N-[2-(4-chlorophenyl)ethyl]piperidine-1,3-dicarboxamide
CID 9081948
(3S)-3-N-[2-(4-chlorophenyl)ethyl]piperidine-1,3-dicarboxamide
CID 9081950
(3S,4S)-N-[(4-chlorophenyl)methyl]-3,4-dihydroxypiperidine-1-carboxamide
CID 56909428
(3R)-N-(4-chlorophenyl)-3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872616
(3R)-1-[2-(diethylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119968
1-[3-(2,4-dichlorophenyl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122004839
1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122014927
N-(2-aminoethyl)-1-[3-(4-chlorophenyl)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479751
N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylpiperidine-1-carboxamide
CID 115623615
(3S)-1-[2-(4-chlorophenyl)acetyl]-N-methyl-N-[4-(2-oxopiperidin-1-yl)phenyl]piperidine-3-carboxamide
CID 66574037
N-[2-[acetyl(cycloheptyl)amino]ethyl]-2-(4-chlorophenyl)acetamide
CID 113056717

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide?
The IUPAC name of 3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide (CID 88708993) is 3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide is CN(C)CCNC(=O)N1CCCC(C(Cc2ccc(Cl)cc2)=S(=O)=O)C1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide?
The InChIKey is HJVJLBJRJHXRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O3S/c1-21(2)11-9-20-18(23)22-10-3-4-15(13-22)17(26(24)25)12-14-5-7-16(19)8-6-14/h5-8,15H,3-4,9-13H2,1-2H3,(H,20,23).
What are the key properties of 3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide?
3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide has a molecular weight of 399.94 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 88708993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).