5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C19H24ClFN4O2S2 — CID 118112295

IUPAC5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCCN2CCCC3)cc1F
InChIInChI=1S/C19H24ClFN4O2S2/c20-14-11-17(29(26,27)24-18-22-7-10-28-18)15(21)12-16(14)23-13-19-5-1-3-8-25(19)9-4-2-6-19/h7,10-12,23H,1-6,8-9,13H2,(H,22,24)
InChIKeyRJCFHJAHXZNRRQ-UHFFFAOYSA-N
MW459.01 g/mol
LogP4.56
Rot. Bonds6

About 5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118112295) has the molecular formula C19H24ClFN4O2S2 and a molecular weight of 459.01 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID118112295
Molecular FormulaC19H24ClFN4O2S2
Molecular Weight459.01 g/mol
Exact Mass458.10
IUPAC Name5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCCN2CCCC3)cc1F
InChIInChI=1S/C19H24ClFN4O2S2/c20-14-11-17(29(26,27)24-18-22-7-10-28-18)15(21)12-16(14)23-13-19-5-1-3-8-25(19)9-4-2-6-19/h7,10-12,23H,1-6,8-9,13H2,(H,22,24)
InChIKeyRJCFHJAHXZNRRQ-UHFFFAOYSA-N
XLogP4.56
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 54.56
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-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 118112295) is 5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCCN2CCCC3)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is RJCFHJAHXZNRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4O2S2/c20-14-11-17(29(26,27)24-18-22-7-10-28-18)15(21)12-16(14)23-13-19-5-1-3-8-25(19)9-4-2-6-19/h7,10-12,23H,1-6,8-9,13H2,(H,22,24).
What are the key properties of 5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 459.01 g/mol, XLogP of 4.56, 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-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118112295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).