2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

C24H18F2N2O4S — CID 4080997

IUPAC2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H18F2N2O4S/c25-20-10-9-16(13-21(20)26)33(31,32)28-12-11-15-5-1-2-6-17(15)22(28)14-27-23(29)18-7-3-4-8-19(18)24(27)30/h1-10,13,22H,11-12,14H2
InChIKeyNGRCWQTYXZBGIZ-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.55
Rot. Bonds4

About 2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 4080997) has the molecular formula C24H18F2N2O4S and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
PubChem CID4080997
Molecular FormulaC24H18F2N2O4S
Molecular Weight468.48 g/mol
Exact Mass468.10
IUPAC Name2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H18F2N2O4S/c25-20-10-9-16(13-21(20)26)33(31,32)28-12-11-15-5-1-2-6-17(15)22(28)14-27-23(29)18-7-3-4-8-19(18)24(27)30/h1-10,13,22H,11-12,14H2
InChIKeyNGRCWQTYXZBGIZ-UHFFFAOYSA-N
XLogP3.55
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (CID 4080997) is 2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is NGRCWQTYXZBGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O4S/c25-20-10-9-16(13-21(20)26)33(31,32)28-12-11-15-5-1-2-6-17(15)22(28)14-27-23(29)18-7-3-4-8-19(18)24(27)30/h1-10,13,22H,11-12,14H2.
What are the key properties of 2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 468.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 4080997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).