5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C17H19ClF2N4O2S2 — CID 118109014

IUPAC5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCCN2C[C@@H](F)C3)cc1F
InChIInChI=1S/C17H19ClF2N4O2S2/c18-12-6-15(28(25,26)23-16-21-3-5-27-16)13(20)7-14(12)22-10-17-2-1-4-24(17)9-11(19)8-17/h3,5-7,11,22H,1-2,4,8-10H2,(H,21,23)/t11-,17+/m0/s1
InChIKeyCYADIXZUNKDWSB-APPDUMDISA-N
MW448.95 g/mol
LogP3.72
Rot. Bonds6

About 5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118109014) has the molecular formula C17H19ClF2N4O2S2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID118109014
Molecular FormulaC17H19ClF2N4O2S2
Molecular Weight448.95 g/mol
Exact Mass448.06
IUPAC Name5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCCN2C[C@@H](F)C3)cc1F
InChIInChI=1S/C17H19ClF2N4O2S2/c18-12-6-15(28(25,26)23-16-21-3-5-27-16)13(20)7-14(12)22-10-17-2-1-4-24(17)9-11(19)8-17/h3,5-7,11,22H,1-2,4,8-10H2,(H,21,23)/t11-,17+/m0/s1
InChIKeyCYADIXZUNKDWSB-APPDUMDISA-N
XLogP3.72
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 ≤ 53.72
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-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 118109014) is 5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCCN2C[C@@H](F)C3)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is CYADIXZUNKDWSB-APPDUMDISA-N. The full InChI is InChI=1S/C17H19ClF2N4O2S2/c18-12-6-15(28(25,26)23-16-21-3-5-27-16)13(20)7-14(12)22-10-17-2-1-4-24(17)9-11(19)8-17/h3,5-7,11,22H,1-2,4,8-10H2,(H,21,23)/t11-,17+/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 448.95 g/mol, XLogP of 3.72, 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-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118109014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).