ethyl 3-[(4-propylphenyl)sulfonylamino]benzoate

C18H21NO4S — CID 19683968

IUPACethyl 3-[(4-propylphenyl)sulfonylamino]benzoate
SMILESCCCc1ccc(S(=O)(=O)Nc2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C18H21NO4S/c1-3-6-14-9-11-17(12-10-14)24(21,22)19-16-8-5-7-15(13-16)18(20)23-4-2/h5,7-13,19H,3-4,6H2,1-2H3
InChIKeyZIEHJUVAPJLSSO-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.62
Rot. Bonds7

About ethyl 3-[(4-propylphenyl)sulfonylamino]benzoate

ethyl 3-[(4-propylphenyl)sulfonylamino]benzoate (PubChem CID 19683968) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 3-[(4-propylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-propylphenyl)sulfonylamino]benzoate
PubChem CID19683968
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nameethyl 3-[(4-propylphenyl)sulfonylamino]benzoate
SMILESCCCc1ccc(S(=O)(=O)Nc2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C18H21NO4S/c1-3-6-14-9-11-17(12-10-14)24(21,22)19-16-8-5-7-15(13-16)18(20)23-4-2/h5,7-13,19H,3-4,6H2,1-2H3
InChIKeyZIEHJUVAPJLSSO-UHFFFAOYSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-propylphenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(4-propylphenyl)sulfonylamino]benzoate (CID 19683968) is ethyl 3-[(4-propylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(4-propylphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(4-propylphenyl)sulfonylamino]benzoate is CCCc1ccc(S(=O)(=O)Nc2cccc(C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 3-[(4-propylphenyl)sulfonylamino]benzoate?
The InChIKey is ZIEHJUVAPJLSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-6-14-9-11-17(12-10-14)24(21,22)19-16-8-5-7-15(13-16)18(20)23-4-2/h5,7-13,19H,3-4,6H2,1-2H3.
What are the key properties of ethyl 3-[(4-propylphenyl)sulfonylamino]benzoate?
ethyl 3-[(4-propylphenyl)sulfonylamino]benzoate has a molecular weight of 347.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-propylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 19683968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).