ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate

C19H21N5O5S — CID 979768

IUPACethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3CC)ccc2OC)cc1
InChIInChI=1S/C19H21N5O5S/c1-4-24-18(20-22-23-24)14-8-11-16(28-3)17(12-14)30(26,27)21-15-9-6-13(7-10-15)19(25)29-5-2/h6-12,21H,4-5H2,1-3H3
InChIKeyVAQNQOJXXRGOCD-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.35
Rot. Bonds8

About ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate

ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate (PubChem CID 979768) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate
PubChem CID979768
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC Nameethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3CC)ccc2OC)cc1
InChIInChI=1S/C19H21N5O5S/c1-4-24-18(20-22-23-24)14-8-11-16(28-3)17(12-14)30(26,27)21-15-9-6-13(7-10-15)19(25)29-5-2/h6-12,21H,4-5H2,1-3H3
InChIKeyVAQNQOJXXRGOCD-UHFFFAOYSA-N
XLogP2.35
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate (CID 979768) is ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3CC)ccc2OC)cc1.
What is the InChIKey of ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate?
The InChIKey is VAQNQOJXXRGOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-4-24-18(20-22-23-24)14-8-11-16(28-3)17(12-14)30(26,27)21-15-9-6-13(7-10-15)19(25)29-5-2/h6-12,21H,4-5H2,1-3H3.
What are the key properties of ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate?
ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate has a molecular weight of 431.47 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonylamino]benzoate is sourced from PubChem (CID 979768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).