ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate

C24H30N2O5S — CID 46778765

IUPACethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c(C)c1
InChIInChI=1S/C24H30N2O5S/c1-4-31-24(28)20-9-10-22(18(3)15-20)25-23(27)19-11-13-26(14-12-19)32(29,30)16-21-8-6-5-7-17(21)2/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,25,27)
InChIKeySBYKWQCTWSOLFR-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.66
Rot. Bonds7

About ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate

ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 46778765) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID46778765
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Nameethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c(C)c1
InChIInChI=1S/C24H30N2O5S/c1-4-31-24(28)20-9-10-22(18(3)15-20)25-23(27)19-11-13-26(14-12-19)32(29,30)16-21-8-6-5-7-17(21)2/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,25,27)
InChIKeySBYKWQCTWSOLFR-UHFFFAOYSA-N
XLogP3.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate
CID 99953680
ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43910213
ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
CID 99953553
ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 92683990
ethyl 4-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbenzoate
CID 100655496
N-(2,3-dichlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642431
(3R)-N-(2,4-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641406
N-(2,4-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50808701
N-(2,4-dimethylphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027084
N-[(2S)-butan-2-yl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802448
N-(3,4-dichlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642430
ethyl 4-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-3-methylbenzoate
CID 92671950

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate (CID 46778765) is ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c(C)c1.
What is the InChIKey of ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is SBYKWQCTWSOLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-4-31-24(28)20-9-10-22(18(3)15-20)25-23(27)19-11-13-26(14-12-19)32(29,30)16-21-8-6-5-7-17(21)2/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,25,27).
What are the key properties of ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 458.58 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 46778765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).