ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate

C23H28N2O5S — CID 26253148

IUPACethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-4-30-23(27)19-6-8-20(9-7-19)24-22(26)18-11-13-25(14-12-18)31(28,29)21-10-5-16(2)15-17(21)3/h5-10,15,18H,4,11-14H2,1-3H3,(H,24,26)
InChIKeyCZGOUOZFIOJFFI-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.52
Rot. Bonds6

About ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate

ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate (PubChem CID 26253148) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
PubChem CID26253148
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nameethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-4-30-23(27)19-6-8-20(9-7-19)24-22(26)18-11-13-25(14-12-18)31(28,29)21-10-5-16(2)15-17(21)3/h5-10,15,18H,4,11-14H2,1-3H3,(H,24,26)
InChIKeyCZGOUOZFIOJFFI-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

1-(2,4-dimethylphenyl)sulfonyl-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 24687024
1-(2,4-dimethylphenyl)sulfonyl-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 71540714
1-(2,4-dimethylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide
CID 26239250
N-(3,4-dimethylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915423
N-(3,4-dichlorophenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 71540946
N-(6-amino-3-pyridinyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 119515400
ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302811
1-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 41499726
ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 53085575
N-(3-bromophenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26914002
N-(1-amino-2-methylpropan-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 119522375
1-(2,4-dimethylphenyl)sulfonyl-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide
CID 119505936

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate (CID 26253148) is ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The InChIKey is CZGOUOZFIOJFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-4-30-23(27)19-6-8-20(9-7-19)24-22(26)18-11-13-25(14-12-18)31(28,29)21-10-5-16(2)15-17(21)3/h5-10,15,18H,4,11-14H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate 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 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 26253148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).