N-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide

C19H20F2N2O4S — CID 121389364

IUPACN-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1COCc2c(-c3ccc4c(c3)COCC4(F)F)cncc21
InChIInChI=1S/C19H20F2N2O4S/c1-2-28(24,25)23-18-10-26-9-16-14(6-22-7-15(16)18)12-3-4-17-13(5-12)8-27-11-19(17,20)21/h3-7,18,23H,2,8-11H2,1H3
InChIKeyORMAQKXTQPJCMD-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.88
Rot. Bonds4

About N-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide

N-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide (PubChem CID 121389364) has the molecular formula C19H20F2N2O4S and a molecular weight of 410.44 g/mol. Its IUPAC name is N-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide
PubChem CID121389364
Molecular FormulaC19H20F2N2O4S
Molecular Weight410.44 g/mol
Exact Mass410.11
IUPAC NameN-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1COCc2c(-c3ccc4c(c3)COCC4(F)F)cncc21
InChIInChI=1S/C19H20F2N2O4S/c1-2-28(24,25)23-18-10-26-9-16-14(6-22-7-15(16)18)12-3-4-17-13(5-12)8-27-11-19(17,20)21/h3-7,18,23H,2,8-11H2,1H3
InChIKeyORMAQKXTQPJCMD-UHFFFAOYSA-N
XLogP2.88
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide?
The IUPAC name of N-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide (CID 121389364) is N-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide?
The canonical SMILES for N-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide is CCS(=O)(=O)NC1COCc2c(-c3ccc4c(c3)COCC4(F)F)cncc21.
What is the InChIKey of N-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide?
The InChIKey is ORMAQKXTQPJCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4S/c1-2-28(24,25)23-18-10-26-9-16-14(6-22-7-15(16)18)12-3-4-17-13(5-12)8-27-11-19(17,20)21/h3-7,18,23H,2,8-11H2,1H3.
What are the key properties of N-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide?
N-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide has a molecular weight of 410.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(4,4-difluoro-1,3-dihydroisochromen-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]ethanesulfonamide is sourced from PubChem (CID 121389364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).