N-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide

C21H32ClN3O3S — CID 20968302

IUPACN-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C21H32ClN3O3S/c1-16-12-17(2)14-25(13-16)29(27,28)24-11-3-4-19(15-24)21(26)23-10-9-18-5-7-20(22)8-6-18/h5-8,16-17,19H,3-4,9-15H2,1-2H3,(H,23,26)
InChIKeyUVOBWSVDXGGVSY-UHFFFAOYSA-N
MW442.03 g/mol
LogP2.93
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 20968302) has the molecular formula C21H32ClN3O3S and a molecular weight of 442.03 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
PubChem CID20968302
Molecular FormulaC21H32ClN3O3S
Molecular Weight442.03 g/mol
Exact Mass441.19
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C21H32ClN3O3S/c1-16-12-17(2)14-25(13-16)29(27,28)24-11-3-4-19(15-24)21(26)23-10-9-18-5-7-20(22)8-6-18/h5-8,16-17,19H,3-4,9-15H2,1-2H3,(H,23,26)
InChIKeyUVOBWSVDXGGVSY-UHFFFAOYSA-N
XLogP2.93
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.03
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1-(pyrrolidin-1-ylsulfonyl)piperidine-4-carboxamide
CID 3242081
N-[2-(4-chlorophenyl)ethyl]-1-(piperidin-1-ylsulfonyl)piperidine-4-carboxamide
CID 3242949
N-[2-(4-chlorophenyl)ethyl]-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3245010
N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
CID 4293809
(3R,4S)-4-(4-chlorophenyl)-N-[5-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]pentyl]-1-methylpiperidine-3-carboxamide
CID 9829594
(3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide
CID 10507063
(3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide
CID 10531656
(3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide
CID 10626375
(3R,4S)-4-(4-chlorophenyl)-N-[6-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]hexyl]-1-methylpiperidine-3-carboxamide
CID 10793482
(3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide
CID 10841484
1-(azepan-1-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 15995005
1-(3,5-dimethylpiperidino)sulfonyl-N-[2-(p-tolyl)ethyl]nipecotamide
CID 15999456

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide (CID 20968302) is N-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide is CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(Cl)cc3)C2)C1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is UVOBWSVDXGGVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O3S/c1-16-12-17(2)14-25(13-16)29(27,28)24-11-3-4-19(15-24)21(26)23-10-9-18-5-7-20(22)8-6-18/h5-8,16-17,19H,3-4,9-15H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 442.03 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 20968302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).