ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate

C23H28N2O5S — CID 27555483

IUPACethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)CC1
InChIInChI=1S/C23H28N2O5S/c1-4-30-23(27)19-11-13-25(14-12-19)22(26)18-7-9-20(10-8-18)24-31(28,29)21-15-16(2)5-6-17(21)3/h5-10,15,19,24H,4,11-14H2,1-3H3
InChIKeyDQVZDFVGIGCMQQ-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.52
Rot. Bonds6

About ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate

ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate (PubChem CID 27555483) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
PubChem CID27555483
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nameethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)CC1
InChIInChI=1S/C23H28N2O5S/c1-4-30-23(27)19-11-13-25(14-12-19)22(26)18-7-9-20(10-8-18)24-31(28,29)21-15-16(2)5-6-17(21)3/h5-10,15,19,24H,4,11-14H2,1-3H3
InChIKeyDQVZDFVGIGCMQQ-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

ethyl 1-[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
CID 43002482
N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 134014781
N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 7908023
ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate
CID 4096134
ethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 35743469
5-(4-aminopiperidine-1-carbonyl)-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
CID 119376231
ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 51298052
N-cyclopropyl-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 4209618
5-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 25390926
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-2,5-dimethylbenzenesulfonamide
CID 108563470
ethyl 1-[4-[[2-(2-methoxyethylamino)acetyl]amino]benzoyl]piperidine-4-carboxylate
CID 119797301
ethyl 1-[2-(2,5-dimethylanilino)acetyl]piperidine-4-carboxylate
CID 54812742

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate (CID 27555483) is ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate?
The InChIKey is DQVZDFVGIGCMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-4-30-23(27)19-11-13-25(14-12-19)22(26)18-7-9-20(10-8-18)24-31(28,29)21-15-16(2)5-6-17(21)3/h5-10,15,19,24H,4,11-14H2,1-3H3.
What are the key properties of ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate?
ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]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-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 27555483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).