5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide

C26H20ClFN2O5S3 — CID 10153201

IUPAC5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2Cc3ccccc3C(NS(=O)(=O)c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C26H20ClFN2O5S3/c1-37(32,33)22-9-5-4-7-18(22)16-10-11-21(20(28)14-16)30-15-17-6-2-3-8-19(17)25(26(30)31)29-38(34,35)24-13-12-23(27)36-24/h2-14,25,29H,15H2,1H3
InChIKeyMSLCIROMZOFHIT-UHFFFAOYSA-N
MW591.11 g/mol
LogP5.18
Rot. Bonds6

About 5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide

5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide (PubChem CID 10153201) has the molecular formula C26H20ClFN2O5S3 and a molecular weight of 591.11 g/mol. Its IUPAC name is 5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide
PubChem CID10153201
Molecular FormulaC26H20ClFN2O5S3
Molecular Weight591.11 g/mol
Exact Mass590.02
IUPAC Name5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2Cc3ccccc3C(NS(=O)(=O)c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C26H20ClFN2O5S3/c1-37(32,33)22-9-5-4-7-18(22)16-10-11-21(20(28)14-16)30-15-17-6-2-3-8-19(17)25(26(30)31)29-38(34,35)24-13-12-23(27)36-24/h2-14,25,29H,15H2,1H3
InChIKeyMSLCIROMZOFHIT-UHFFFAOYSA-N
XLogP5.18
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.11
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide (CID 10153201) is 5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide is CS(=O)(=O)c1ccccc1-c1ccc(N2Cc3ccccc3C(NS(=O)(=O)c3ccc(Cl)s3)C2=O)c(F)c1.
What is the InChIKey of 5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide?
The InChIKey is MSLCIROMZOFHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN2O5S3/c1-37(32,33)22-9-5-4-7-18(22)16-10-11-21(20(28)14-16)30-15-17-6-2-3-8-19(17)25(26(30)31)29-38(34,35)24-13-12-23(27)36-24/h2-14,25,29H,15H2,1H3.
What are the key properties of 5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide?
5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide has a molecular weight of 591.11 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-oxo-1,4-dihydroisoquinolin-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 10153201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).