1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide

C23H30N2O4S — CID 52999374

IUPAC1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(C)CCN(S(=O)(=O)c3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-17-13-18(2)15-21(14-17)30(27,28)25-11-9-23(3,10-12-25)22(26)24-16-19-5-7-20(29-4)8-6-19/h5-8,13-15H,9-12,16H2,1-4H3,(H,24,26)
InChIKeyZEBNFPBQBHKWHX-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.42
Rot. Bonds6

About 1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide

1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide (PubChem CID 52999374) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
PubChem CID52999374
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(C)CCN(S(=O)(=O)c3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-17-13-18(2)15-21(14-17)30(27,28)25-11-9-23(3,10-12-25)22(26)24-16-19-5-7-20(29-4)8-6-19/h5-8,13-15H,9-12,16H2,1-4H3,(H,24,26)
InChIKeyZEBNFPBQBHKWHX-UHFFFAOYSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999342
N-[(4-methoxyphenyl)methyl]-4-methyl-1-[4-(2-methylpropyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 52999363
1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 53070929
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxamide
CID 52999250
1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999272
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999277
N-[(4-methoxyphenyl)methyl]-4-methyl-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 52999111
(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071366
(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219
1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117428

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide (CID 52999374) is 1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide is COc1ccc(CNC(=O)C2(C)CCN(S(=O)(=O)c3cc(C)cc(C)c3)CC2)cc1.
What is the InChIKey of 1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide?
The InChIKey is ZEBNFPBQBHKWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-17-13-18(2)15-21(14-17)30(27,28)25-11-9-23(3,10-12-25)22(26)24-16-19-5-7-20(29-4)8-6-19/h5-8,13-15H,9-12,16H2,1-4H3,(H,24,26).
What are the key properties of 1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide?
1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 52999374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).