5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C19H14ClFN4O2S2 — CID 134585469

IUPAC5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCc2cccc3ccncc23)cc1F
InChIInChI=1S/C19H14ClFN4O2S2/c20-15-8-18(29(26,27)25-19-23-6-7-28-19)16(21)9-17(15)24-10-13-3-1-2-12-4-5-22-11-14(12)13/h1-9,11,24H,10H2,(H,23,25)
InChIKeyZPEBBZMLDYXDOW-UHFFFAOYSA-N
MW448.93 g/mol
LogP4.90
Rot. Bonds6

About 5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134585469) has the molecular formula C19H14ClFN4O2S2 and a molecular weight of 448.93 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134585469
Molecular FormulaC19H14ClFN4O2S2
Molecular Weight448.93 g/mol
Exact Mass448.02
IUPAC Name5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCc2cccc3ccncc23)cc1F
InChIInChI=1S/C19H14ClFN4O2S2/c20-15-8-18(29(26,27)25-19-23-6-7-28-19)16(21)9-17(15)24-10-13-3-1-2-12-4-5-22-11-14(12)13/h1-9,11,24H,10H2,(H,23,25)
InChIKeyZPEBBZMLDYXDOW-UHFFFAOYSA-N
XLogP4.90
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134585469) is 5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCc2cccc3ccncc23)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ZPEBBZMLDYXDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O2S2/c20-15-8-18(29(26,27)25-19-23-6-7-28-19)16(21)9-17(15)24-10-13-3-1-2-12-4-5-22-11-14(12)13/h1-9,11,24H,10H2,(H,23,25).
What are the key properties of 5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 448.93 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134585469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).