2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C24H24F2N4O2S — CID 118263042

IUPAC2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESC/C=C/c1cnc(NS(=O)(=O)c2ccc3c(c2)CN([C@H](C)c2cc(F)cc(F)c2)CC3)cn1
InChIInChI=1S/C24H24F2N4O2S/c1-3-4-22-13-28-24(14-27-22)29-33(31,32)23-6-5-17-7-8-30(15-19(17)11-23)16(2)18-9-20(25)12-21(26)10-18/h3-6,9-14,16H,7-8,15H2,1-2H3,(H,28,29)/b4-3+/t16-/m1/s1
InChIKeyWYIYYMSRJSCOIG-QDLOVBKTSA-N
MW470.55 g/mol
LogP4.71
Rot. Bonds6

About 2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 118263042) has the molecular formula C24H24F2N4O2S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID118263042
Molecular FormulaC24H24F2N4O2S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESC/C=C/c1cnc(NS(=O)(=O)c2ccc3c(c2)CN([C@H](C)c2cc(F)cc(F)c2)CC3)cn1
InChIInChI=1S/C24H24F2N4O2S/c1-3-4-22-13-28-24(14-27-22)29-33(31,32)23-6-5-17-7-8-30(15-19(17)11-23)16(2)18-9-20(25)12-21(26)10-18/h3-6,9-14,16H,7-8,15H2,1-2H3,(H,28,29)/b4-3+/t16-/m1/s1
InChIKeyWYIYYMSRJSCOIG-QDLOVBKTSA-N
XLogP4.71
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 118263042) is 2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is C/C=C/c1cnc(NS(=O)(=O)c2ccc3c(c2)CN([C@H](C)c2cc(F)cc(F)c2)CC3)cn1.
What is the InChIKey of 2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is WYIYYMSRJSCOIG-QDLOVBKTSA-N. The full InChI is InChI=1S/C24H24F2N4O2S/c1-3-4-22-13-28-24(14-27-22)29-33(31,32)23-6-5-17-7-8-30(15-19(17)11-23)16(2)18-9-20(25)12-21(26)10-18/h3-6,9-14,16H,7-8,15H2,1-2H3,(H,28,29)/b4-3+/t16-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 470.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 118263042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).