1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide

C24H32N2O6S — CID 46762829

IUPAC1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C24H32N2O6S/c1-17-5-7-18(8-6-17)16-33(28,29)26-13-11-19(12-14-26)24(27)25-15-20-9-10-21(30-2)23(32-4)22(20)31-3/h5-10,19H,11-16H2,1-4H3,(H,25,27)
InChIKeyCXQLOVDCEVARJN-UHFFFAOYSA-N
MW476.60 g/mol
LogP2.88
Rot. Bonds9

About 1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide

1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 46762829) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID46762829
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Name1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C24H32N2O6S/c1-17-5-7-18(8-6-17)16-33(28,29)26-13-11-19(12-14-26)24(27)25-15-20-9-10-21(30-2)23(32-4)22(20)31-3/h5-10,19H,11-16H2,1-4H3,(H,25,27)
InChIKeyCXQLOVDCEVARJN-UHFFFAOYSA-N
XLogP2.88
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94049674
N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanecarboxamide
CID 95945674
(3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 125042648
N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6966288
1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 30392390
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92675014
1-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 46265556
1-(3,4-dimethoxyphenyl)sulfonyl-N-[(2,4-dimethylphenyl)methyl]piperidine-4-carboxamide
CID 46587702
1-[(2,3-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 163328376
N-[(2S)-3-methylbutan-2-yl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100568345
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92676575
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 46764106

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide (CID 46762829) is 1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c(OC)c1OC.
What is the InChIKey of 1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is CXQLOVDCEVARJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-17-5-7-18(8-6-17)16-33(28,29)26-13-11-19(12-14-26)24(27)25-15-20-9-10-21(30-2)23(32-4)22(20)31-3/h5-10,19H,11-16H2,1-4H3,(H,25,27).
What are the key properties of 1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide?
1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 46762829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).