5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide

C18H22ClFN4O2S2 — CID 118109319

IUPAC5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cnc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)s1
InChIInChI=1S/C18H22ClFN4O2S2/c1-12-10-21-17(27-12)23-28(25,26)16-8-13(19)15(9-14(16)20)22-11-18-4-2-6-24(18)7-3-5-18/h8-10,22H,2-7,11H2,1H3,(H,21,23)
InChIKeyRNQZZJGFWUFCFM-UHFFFAOYSA-N
MW444.99 g/mol
LogP4.09
Rot. Bonds6

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

5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118109319) has the molecular formula C18H22ClFN4O2S2 and a molecular weight of 444.99 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID118109319
Molecular FormulaC18H22ClFN4O2S2
Molecular Weight444.99 g/mol
Exact Mass444.09
IUPAC Name5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cnc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)s1
InChIInChI=1S/C18H22ClFN4O2S2/c1-12-10-21-17(27-12)23-28(25,26)16-8-13(19)15(9-14(16)20)22-11-18-4-2-6-24(18)7-3-5-18/h8-10,22H,2-7,11H2,1H3,(H,21,23)
InChIKeyRNQZZJGFWUFCFM-UHFFFAOYSA-N
XLogP4.09
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide (CID 118109319) is 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide is Cc1cnc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)s1.
What is the InChIKey of 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is RNQZZJGFWUFCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O2S2/c1-12-10-21-17(27-12)23-28(25,26)16-8-13(19)15(9-14(16)20)22-11-18-4-2-6-24(18)7-3-5-18/h8-10,22H,2-7,11H2,1H3,(H,21,23).
What are the key properties of 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 444.99 g/mol, XLogP of 4.09, 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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118109319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).