N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C23H30N2O5S — CID 2454780

IUPACN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1cccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1OC
InChIInChI=1S/C23H30N2O5S/c1-17-8-10-20(11-9-17)31(27,28)25-14-12-18(13-15-25)23(26)24(2)16-19-6-5-7-21(29-3)22(19)30-4/h5-11,18H,12-16H2,1-4H3
InChIKeyLHQFHDPPBZLQDB-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.07
Rot. Bonds7

About N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 2454780) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID2454780
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1cccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1OC
InChIInChI=1S/C23H30N2O5S/c1-17-8-10-20(11-9-17)31(27,28)25-14-12-18(13-15-25)23(26)24(2)16-19-6-5-7-21(29-3)22(19)30-4/h5-11,18H,12-16H2,1-4H3
InChIKeyLHQFHDPPBZLQDB-UHFFFAOYSA-N
XLogP3.07
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 2454780) is N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is COc1cccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is LHQFHDPPBZLQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-17-8-10-20(11-9-17)31(27,28)25-14-12-18(13-15-25)23(26)24(2)16-19-6-5-7-21(29-3)22(19)30-4/h5-11,18H,12-16H2,1-4H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 2454780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).