ethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

C19H22N2O6S — CID 1312513

IUPACethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H22N2O6S/c1-4-27-19(23)14-5-7-15(8-6-14)20-18(22)13-21(2)28(24,25)17-11-9-16(26-3)10-12-17/h5-12H,4,13H2,1-3H3,(H,20,22)
InChIKeyBRXUWOBHVMKQEK-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.13
Rot. Bonds8

About ethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

ethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (PubChem CID 1312513) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
PubChem CID1312513
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Nameethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H22N2O6S/c1-4-27-19(23)14-5-7-15(8-6-14)20-18(22)13-21(2)28(24,25)17-11-9-16(26-3)10-12-17/h5-12H,4,13H2,1-3H3,(H,20,22)
InChIKeyBRXUWOBHVMKQEK-UHFFFAOYSA-N
XLogP2.13
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (CID 1312513) is ethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The InChIKey is BRXUWOBHVMKQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-4-27-19(23)14-5-7-15(8-6-14)20-18(22)13-21(2)28(24,25)17-11-9-16(26-3)10-12-17/h5-12H,4,13H2,1-3H3,(H,20,22).
What are the key properties of ethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate has a molecular weight of 406.46 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 1312513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).