ethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate

C20H21NO5S — CID 12005128

IUPACethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C20H21NO5S/c1-3-26-18(22)15-5-4-6-16(13-15)21-19(23)20(11-12-20)27(24,25)17-9-7-14(2)8-10-17/h4-10,13H,3,11-12H2,1-2H3,(H,21,23)
InChIKeyMVVDYWVMXFXBCE-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.12
Rot. Bonds6

About ethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate

ethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate (PubChem CID 12005128) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate
PubChem CID12005128
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Nameethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C20H21NO5S/c1-3-26-18(22)15-5-4-6-16(13-15)21-19(23)20(11-12-20)27(24,25)17-9-7-14(2)8-10-17/h4-10,13H,3,11-12H2,1-2H3,(H,21,23)
InChIKeyMVVDYWVMXFXBCE-UHFFFAOYSA-N
XLogP3.12
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate (CID 12005128) is ethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of ethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate?
The InChIKey is MVVDYWVMXFXBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-26-18(22)15-5-4-6-16(13-15)21-19(23)20(11-12-20)27(24,25)17-9-7-14(2)8-10-17/h4-10,13H,3,11-12H2,1-2H3,(H,21,23).
What are the key properties of ethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate?
ethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate has a molecular weight of 387.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-methylphenyl)sulfonylcyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 12005128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).