ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate

C23H28N2O5S — CID 4096134

IUPACethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)CC1
InChIInChI=1S/C23H28N2O5S/c1-4-30-23(27)18-10-12-25(13-11-18)22(26)21-15-20(9-8-17(21)3)31(28,29)24-19-7-5-6-16(2)14-19/h5-9,14-15,18,24H,4,10-13H2,1-3H3
InChIKeyIHUJLPJGNBSDOG-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.52
Rot. Bonds6

About ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate (PubChem CID 4096134) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate
PubChem CID4096134
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nameethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)CC1
InChIInChI=1S/C23H28N2O5S/c1-4-30-23(27)18-10-12-25(13-11-18)22(26)21-15-20(9-8-17(21)3)31(28,29)24-19-7-5-6-16(2)14-19/h5-9,14-15,18,24H,4,10-13H2,1-3H3
InChIKeyIHUJLPJGNBSDOG-UHFFFAOYSA-N
XLogP3.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-cyclopentylpiperazine-1-carbonyl)-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 55583889
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 41399101
4-methyl-N-(3-methylphenyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43017867
ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
CID 27555483
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419
3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 43009938
N-methoxy-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 30796988
3-(4-aminopiperidine-1-carbonyl)-N-(3-methylphenyl)benzenesulfonamide
CID 119373314
ethyl 1-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]piperidine-4-carboxylate
CID 32651205
N-(3-methylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059175
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate (CID 4096134) is ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)CC1.
What is the InChIKey of ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is IHUJLPJGNBSDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-4-30-23(27)18-10-12-25(13-11-18)22(26)21-15-20(9-8-17(21)3)31(28,29)24-19-7-5-6-16(2)14-19/h5-9,14-15,18,24H,4,10-13H2,1-3H3.
What are the key properties of ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 4096134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).