ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate

C22H23FN2O4S — CID 58034229

IUPACethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate
SMILESCCOC(=O)Cc1c2c(c3ccccn13)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H23FN2O4S/c1-2-29-22(26)14-21-18-11-8-16(13-19(18)20-5-3-4-12-25(20)21)24-30(27,28)17-9-6-15(23)7-10-17/h3-7,9-10,12,16,24H,2,8,11,13-14H2,1H3
InChIKeyDETOPJOICSGOGE-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.02
Rot. Bonds6

About ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate

ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate (PubChem CID 58034229) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate
PubChem CID58034229
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Nameethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate
SMILESCCOC(=O)Cc1c2c(c3ccccn13)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H23FN2O4S/c1-2-29-22(26)14-21-18-11-8-16(13-19(18)20-5-3-4-12-25(20)21)24-30(27,28)17-9-6-15(23)7-10-17/h3-7,9-10,12,16,24H,2,8,11,13-14H2,1H3
InChIKeyDETOPJOICSGOGE-UHFFFAOYSA-N
XLogP3.02
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate?
The IUPAC name of ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate (CID 58034229) is ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate?
The canonical SMILES for ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate is CCOC(=O)Cc1c2c(c3ccccn13)CC(NS(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate?
The InChIKey is DETOPJOICSGOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-2-29-22(26)14-21-18-11-8-16(13-19(18)20-5-3-4-12-25(20)21)24-30(27,28)17-9-6-15(23)7-10-17/h3-7,9-10,12,16,24H,2,8,11,13-14H2,1H3.
What are the key properties of ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate?
ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate has a molecular weight of 430.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate is sourced from PubChem (CID 58034229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).