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

C17H19ClF2N4O2S2 — CID 118109356

IUPAC5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIInChI=1S/C17H19ClF2N4O2S2/c18-11-7-14(28(25,26)23-16-21-9-15(20)27-16)12(19)8-13(11)22-10-17-3-1-5-24(17)6-2-4-17/h7-9,22H,1-6,10H2,(H,21,23)
InChIKeyCSOHOVNDSVOKJI-UHFFFAOYSA-N
MW448.95 g/mol
LogP3.92
Rot. Bonds6

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

5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide (PubChem CID 118109356) has the molecular formula C17H19ClF2N4O2S2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
PubChem CID118109356
Molecular FormulaC17H19ClF2N4O2S2
Molecular Weight448.95 g/mol
Exact Mass448.06
IUPAC Name5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIInChI=1S/C17H19ClF2N4O2S2/c18-11-7-14(28(25,26)23-16-21-9-15(20)27-16)12(19)8-13(11)22-10-17-3-1-5-24(17)6-2-4-17/h7-9,22H,1-6,10H2,(H,21,23)
InChIKeyCSOHOVNDSVOKJI-UHFFFAOYSA-N
XLogP3.92
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.92
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-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide (CID 118109356) is 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide is O=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
The InChIKey is CSOHOVNDSVOKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O2S2/c18-11-7-14(28(25,26)23-16-21-9-15(20)27-16)12(19)8-13(11)22-10-17-3-1-5-24(17)6-2-4-17/h7-9,22H,1-6,10H2,(H,21,23).
What are the key properties of 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide has a molecular weight of 448.95 g/mol, XLogP of 3.92, 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-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 118109356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).