N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

C26H36N2O5S — CID 92674146

IUPACN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1OCC
InChIInChI=1S/C26H36N2O5S/c1-5-32-24-12-11-23(17-25(24)33-6-2)20(4)27-26(29)22-13-15-28(16-14-22)34(30,31)18-21-9-7-19(3)8-10-21/h7-12,17,20,22H,5-6,13-16,18H2,1-4H3,(H,27,29)/t20-/m0/s1
InChIKeyJAURLWYCRPPNJP-FQEVSTJZSA-N
MW488.65 g/mol
LogP4.21
Rot. Bonds10

About N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 92674146) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID92674146
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC NameN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1OCC
InChIInChI=1S/C26H36N2O5S/c1-5-32-24-12-11-23(17-25(24)33-6-2)20(4)27-26(29)22-13-15-28(16-14-22)34(30,31)18-21-9-7-19(3)8-10-21/h7-12,17,20,22H,5-6,13-16,18H2,1-4H3,(H,27,29)/t20-/m0/s1
InChIKeyJAURLWYCRPPNJP-FQEVSTJZSA-N
XLogP4.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92675014
N-[1-(4-methylphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43916032
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 94016374
N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100693033
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 132623033
1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 51940554
N-[(2S)-3-methylbutan-2-yl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100568345
1-[(4-bromophenyl)methylsulfonyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 92674415
1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 92677078
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(4-ethylphenyl)ethyl]piperidine-4-carboxamide
CID 133201697
1-[(4-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92686091
1-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92675990

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (CID 92674146) is N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1OCC.
What is the InChIKey of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is JAURLWYCRPPNJP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-5-32-24-12-11-23(17-25(24)33-6-2)20(4)27-26(29)22-13-15-28(16-14-22)34(30,31)18-21-9-7-19(3)8-10-21/h7-12,17,20,22H,5-6,13-16,18H2,1-4H3,(H,27,29)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 488.65 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92674146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).