N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide

C38H32F4N8O4S2 — CID 158284899

IUPACN-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3c(cnc4nc[nH]c43)c2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3c(cnc4nc[nH]c43)c2)c1F
InChIInChI=1S/2C19H16F2N4O2S/c2*1-2-7-28(26,27)25-15-6-5-14(20)16(17(15)21)11-3-4-13-12(8-11)9-22-19-18(13)23-10-24-19/h2*3-6,8-10,25H,2,7H2,1H3,(H,22,23,24)
InChIKeyGKQSKYYHAAHATI-UHFFFAOYSA-N
MW804.85 g/mol
LogP8.42
Rot. Bonds10

About N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide (PubChem CID 158284899) has the molecular formula C38H32F4N8O4S2 and a molecular weight of 804.85 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide
PubChem CID158284899
Molecular FormulaC38H32F4N8O4S2
Molecular Weight804.85 g/mol
Exact Mass804.19
IUPAC NameN-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3c(cnc4nc[nH]c43)c2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3c(cnc4nc[nH]c43)c2)c1F
InChIInChI=1S/2C19H16F2N4O2S/c2*1-2-7-28(26,27)25-15-6-5-14(20)16(17(15)21)11-3-4-13-12(8-11)9-22-19-18(13)23-10-24-19/h2*3-6,8-10,25H,2,7H2,1H3,(H,22,23,24)
InChIKeyGKQSKYYHAAHATI-UHFFFAOYSA-N
XLogP8.42
TPSA175.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.85
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide (CID 158284899) is N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3c(cnc4nc[nH]c43)c2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3c(cnc4nc[nH]c43)c2)c1F.
What is the InChIKey of N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide?
The InChIKey is GKQSKYYHAAHATI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16F2N4O2S/c2*1-2-7-28(26,27)25-15-6-5-14(20)16(17(15)21)11-3-4-13-12(8-11)9-22-19-18(13)23-10-24-19/h2*3-6,8-10,25H,2,7H2,1H3,(H,22,23,24).
What are the key properties of N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide has a molecular weight of 804.85 g/mol, XLogP of 8.42, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 158284899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).