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

C17H20ClFN4O2S2 — CID 118121135

IUPAC5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIInChI=1S/C17H20ClFN4O2S2/c18-12-7-15(27(24,25)22-16-9-26-11-21-16)13(19)8-14(12)20-10-17-3-1-5-23(17)6-2-4-17/h7-9,11,20,22H,1-6,10H2
InChIKeyYAJKJILBISXSFM-UHFFFAOYSA-N
MW430.96 g/mol
LogP3.78
Rot. Bonds6

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

5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 118121135) has the molecular formula C17H20ClFN4O2S2 and a molecular weight of 430.96 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID118121135
Molecular FormulaC17H20ClFN4O2S2
Molecular Weight430.96 g/mol
Exact Mass430.07
IUPAC Name5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIInChI=1S/C17H20ClFN4O2S2/c18-12-7-15(27(24,25)22-16-9-26-11-21-16)13(19)8-14(12)20-10-17-3-1-5-23(17)6-2-4-17/h7-9,11,20,22H,1-6,10H2
InChIKeyYAJKJILBISXSFM-UHFFFAOYSA-N
XLogP3.78
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 53.78
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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 118121135) is 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is YAJKJILBISXSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O2S2/c18-12-7-15(27(24,25)22-16-9-26-11-21-16)13(19)8-14(12)20-10-17-3-1-5-23(17)6-2-4-17/h7-9,11,20,22H,1-6,10H2.
What are the key properties of 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 430.96 g/mol, XLogP of 3.78, 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-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 118121135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).