(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide

C22H26Cl2N2O3S — CID 28635945

IUPAC(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1
InChIInChI=1S/C22H26Cl2N2O3S/c1-15-8-10-17(11-9-15)16(2)25-22(27)18-5-4-12-26(13-18)30(28,29)14-19-20(23)6-3-7-21(19)24/h3,6-11,16,18H,4-5,12-14H2,1-2H3,(H,25,27)/t16-,18+/m1/s1
InChIKeyYIXGESKTFVPUIW-AEFFLSMTSA-N
MW469.43 g/mol
LogP4.72
Rot. Bonds6

About (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide

(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 28635945) has the molecular formula C22H26Cl2N2O3S and a molecular weight of 469.43 g/mol. Its IUPAC name is (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID28635945
Molecular FormulaC22H26Cl2N2O3S
Molecular Weight469.43 g/mol
Exact Mass468.10
IUPAC Name(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1
InChIInChI=1S/C22H26Cl2N2O3S/c1-15-8-10-17(11-9-15)16(2)25-22(27)18-5-4-12-26(13-18)30(28,29)14-19-20(23)6-3-7-21(19)24/h3,6-11,16,18H,4-5,12-14H2,1-2H3,(H,25,27)/t16-,18+/m1/s1
InChIKeyYIXGESKTFVPUIW-AEFFLSMTSA-N
XLogP4.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 28635944
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide
CID 133188957
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 53282722
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 43910264
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 124561555
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28579072
(3S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 94782531
1-(2,6-dichlorophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577188
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 94013191
1-ethylsulfonyl-N-[1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 50946502
1-[(2,6-dichlorophenyl)methyl]-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 94024123

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide (CID 28635945) is (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide is Cc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1.
What is the InChIKey of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is YIXGESKTFVPUIW-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3S/c1-15-8-10-17(11-9-15)16(2)25-22(27)18-5-4-12-26(13-18)30(28,29)14-19-20(23)6-3-7-21(19)24/h3,6-11,16,18H,4-5,12-14H2,1-2H3,(H,25,27)/t16-,18+/m1/s1.
What are the key properties of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 469.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 28635945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).