ethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate

C23H28N2O5S — CID 3381997

IUPACethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)cc1
InChIInChI=1S/C23H28N2O5S/c1-4-30-23(27)19-5-9-20(10-6-19)24-22(26)18-7-11-21(12-8-18)31(28,29)25-14-16(2)13-17(3)15-25/h5-12,16-17H,4,13-15H2,1-3H3,(H,24,26)
InChIKeyUKHUTYLRVRVMRV-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.78
Rot. Bonds6

About ethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate

ethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate (PubChem CID 3381997) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate
PubChem CID3381997
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nameethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)cc1
InChIInChI=1S/C23H28N2O5S/c1-4-30-23(27)19-5-9-20(10-6-19)24-22(26)18-7-11-21(12-8-18)31(28,29)25-14-16(2)13-17(3)15-25/h5-12,16-17H,4,13-15H2,1-3H3,(H,24,26)
InChIKeyUKHUTYLRVRVMRV-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate (CID 3381997) is ethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate?
The InChIKey is UKHUTYLRVRVMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-4-30-23(27)19-5-9-20(10-6-19)24-22(26)18-7-11-21(12-8-18)31(28,29)25-14-16(2)13-17(3)15-25/h5-12,16-17H,4,13-15H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate?
ethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate has a molecular weight of 444.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoate is sourced from PubChem (CID 3381997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).