ethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate

C18H16FN3O4S — CID 167206910

IUPACethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c[nH]c(-c3ccccn3)c2)c(F)c1
InChIInChI=1S/C18H16FN3O4S/c1-2-26-18(23)12-6-7-15(14(19)9-12)22-27(24,25)13-10-17(21-11-13)16-5-3-4-8-20-16/h3-11,21-22H,2H2,1H3
InChIKeyTZQIVRSARIQZHB-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.19
Rot. Bonds6

About ethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate

ethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate (PubChem CID 167206910) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate
PubChem CID167206910
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Nameethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c[nH]c(-c3ccccn3)c2)c(F)c1
InChIInChI=1S/C18H16FN3O4S/c1-2-26-18(23)12-6-7-15(14(19)9-12)22-27(24,25)13-10-17(21-11-13)16-5-3-4-8-20-16/h3-11,21-22H,2H2,1H3
InChIKeyTZQIVRSARIQZHB-UHFFFAOYSA-N
XLogP3.19
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate (CID 167206910) is ethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2c[nH]c(-c3ccccn3)c2)c(F)c1.
What is the InChIKey of ethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate?
The InChIKey is TZQIVRSARIQZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-2-26-18(23)12-6-7-15(14(19)9-12)22-27(24,25)13-10-17(21-11-13)16-5-3-4-8-20-16/h3-11,21-22H,2H2,1H3.
What are the key properties of ethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate?
ethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate has a molecular weight of 389.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfonylamino]benzoate is sourced from PubChem (CID 167206910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).