1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide

C22H27ClN2O4S — CID 133161828

IUPAC1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccccc1C(C)NC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H27ClN2O4S/c1-16(20-7-3-4-8-21(20)29-2)24-22(26)18-6-5-13-25(14-18)30(27,28)15-17-9-11-19(23)12-10-17/h3-4,7-12,16,18H,5-6,13-15H2,1-2H3,(H,24,26)
InChIKeyCYLOHSXMHHNZDG-UHFFFAOYSA-N
MW450.99 g/mol
LogP3.77
Rot. Bonds7

About 1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide

1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 133161828) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID133161828
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccccc1C(C)NC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H27ClN2O4S/c1-16(20-7-3-4-8-21(20)29-2)24-22(26)18-6-5-13-25(14-18)30(27,28)15-17-9-11-19(23)12-10-17/h3-4,7-12,16,18H,5-6,13-15H2,1-2H3,(H,24,26)
InChIKeyCYLOHSXMHHNZDG-UHFFFAOYSA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 30330612
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2-propan-2-ylphenyl)piperidine-3-carboxamide
CID 92642013
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 28579799
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641921
(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide
CID 92642030
1-[(4-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53289476
(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641894
methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 92641920
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 100591301
(3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641388
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
1-(4-chlorophenyl)sulfonyl-N-[1-(2-methoxyphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 133189587

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide (CID 133161828) is 1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide is COc1ccccc1C(C)NC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is CYLOHSXMHHNZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-16(20-7-3-4-8-21(20)29-2)24-22(26)18-6-5-13-25(14-18)30(27,28)15-17-9-11-19(23)12-10-17/h3-4,7-12,16,18H,5-6,13-15H2,1-2H3,(H,24,26).
What are the key properties of 1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide?
1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 450.99 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 133161828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).