ethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate

C19H15ClF3N3O4S — CID 1473932

IUPACethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cccn2-c2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C19H15ClF3N3O4S/c1-2-30-18(27)12-5-3-6-14(9-12)25-31(28,29)16-7-4-8-26(16)17-15(20)10-13(11-24-17)19(21,22)23/h3-11,25H,2H2,1H3
InChIKeyUBWCIGUBWUCFFY-UHFFFAOYSA-N
MW473.86 g/mol
LogP4.52
Rot. Bonds6

About ethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate

ethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate (PubChem CID 1473932) has the molecular formula C19H15ClF3N3O4S and a molecular weight of 473.86 g/mol. Its IUPAC name is ethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate
PubChem CID1473932
Molecular FormulaC19H15ClF3N3O4S
Molecular Weight473.86 g/mol
Exact Mass473.04
IUPAC Nameethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cccn2-c2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C19H15ClF3N3O4S/c1-2-30-18(27)12-5-3-6-14(9-12)25-31(28,29)16-7-4-8-26(16)17-15(20)10-13(11-24-17)19(21,22)23/h3-11,25H,2H2,1H3
InChIKeyUBWCIGUBWUCFFY-UHFFFAOYSA-N
XLogP4.52
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate (CID 1473932) is ethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2cccn2-c2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of ethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate?
The InChIKey is UBWCIGUBWUCFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O4S/c1-2-30-18(27)12-5-3-6-14(9-12)25-31(28,29)16-7-4-8-26(16)17-15(20)10-13(11-24-17)19(21,22)23/h3-11,25H,2H2,1H3.
What are the key properties of ethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate?
ethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate has a molecular weight of 473.86 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylamino]benzoate is sourced from PubChem (CID 1473932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).