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

C24H32N2O5S — CID 92675014

IUPACN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C24H32N2O5S/c1-17-5-7-19(8-6-17)16-32(28,29)26-13-11-20(12-14-26)24(27)25-18(2)21-9-10-22(30-3)23(15-21)31-4/h5-10,15,18,20H,11-14,16H2,1-4H3,(H,25,27)/t18-/m0/s1
InChIKeyNJEPVCFYMRVHII-SFHVURJKSA-N
MW460.60 g/mol
LogP3.43
Rot. Bonds8

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

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 92675014) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID92675014
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C24H32N2O5S/c1-17-5-7-19(8-6-17)16-32(28,29)26-13-11-20(12-14-26)24(27)25-18(2)21-9-10-22(30-3)23(15-21)31-4/h5-10,15,18,20H,11-14,16H2,1-4H3,(H,25,27)/t18-/m0/s1
InChIKeyNJEPVCFYMRVHII-SFHVURJKSA-N
XLogP3.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92674146
N-[1-(4-methylphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43916032
N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100693033
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 43873049
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28551367
1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 51940554
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 46778266
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
N-[(2S)-3-methylbutan-2-yl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100568345
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 28579799
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 94016374

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (CID 92675014) is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is NJEPVCFYMRVHII-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-17-5-7-19(8-6-17)16-32(28,29)26-13-11-20(12-14-26)24(27)25-18(2)21-9-10-22(30-3)23(15-21)31-4/h5-10,15,18,20H,11-14,16H2,1-4H3,(H,25,27)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 3.43, 8 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-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92675014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).