4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide

C19H12BrCl2FN2O2S2 — CID 22640431

IUPAC4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide
SMILESO=S(=O)(Nc1cccc(C2=NCCc3cc(F)ccc32)c1)c1c(Cl)sc(Cl)c1Br
InChIInChI=1S/C19H12BrCl2FN2O2S2/c20-15-17(19(22)28-18(15)21)29(26,27)25-13-3-1-2-11(9-13)16-14-5-4-12(23)8-10(14)6-7-24-16/h1-5,8-9,25H,6-7H2
InChIKeyGEGIRSHHYKEWTG-UHFFFAOYSA-N
MW534.26 g/mol
LogP6.15
Rot. Bonds4

About 4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide

4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide (PubChem CID 22640431) has the molecular formula C19H12BrCl2FN2O2S2 and a molecular weight of 534.26 g/mol. Its IUPAC name is 4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide
PubChem CID22640431
Molecular FormulaC19H12BrCl2FN2O2S2
Molecular Weight534.26 g/mol
Exact Mass531.89
IUPAC Name4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide
SMILESO=S(=O)(Nc1cccc(C2=NCCc3cc(F)ccc32)c1)c1c(Cl)sc(Cl)c1Br
InChIInChI=1S/C19H12BrCl2FN2O2S2/c20-15-17(19(22)28-18(15)21)29(26,27)25-13-3-1-2-11(9-13)16-14-5-4-12(23)8-10(14)6-7-24-16/h1-5,8-9,25H,6-7H2
InChIKeyGEGIRSHHYKEWTG-UHFFFAOYSA-N
XLogP6.15
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.26
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide?
The IUPAC name of 4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide (CID 22640431) is 4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide.
What is the SMILES notation for 4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide?
The canonical SMILES for 4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide is O=S(=O)(Nc1cccc(C2=NCCc3cc(F)ccc32)c1)c1c(Cl)sc(Cl)c1Br.
What is the InChIKey of 4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide?
The InChIKey is GEGIRSHHYKEWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrCl2FN2O2S2/c20-15-17(19(22)28-18(15)21)29(26,27)25-13-3-1-2-11(9-13)16-14-5-4-12(23)8-10(14)6-7-24-16/h1-5,8-9,25H,6-7H2.
What are the key properties of 4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide?
4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide has a molecular weight of 534.26 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 22640431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).