5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C17H18ClF3N4O2S2 — CID 118109302

IUPAC5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CC(F)(F)C3)cc1F
InChIInChI=1S/C17H18ClF3N4O2S2/c18-11-6-14(29(26,27)24-15-22-3-5-28-15)12(19)7-13(11)23-9-16-2-1-4-25(16)10-17(20,21)8-16/h3,5-7,23H,1-2,4,8-10H2,(H,22,24)
InChIKeyYBWCZNQRUSMBRC-UHFFFAOYSA-N
MW466.94 g/mol
LogP4.02
Rot. Bonds6

About 5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118109302) has the molecular formula C17H18ClF3N4O2S2 and a molecular weight of 466.94 g/mol. Its IUPAC name is 5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID118109302
Molecular FormulaC17H18ClF3N4O2S2
Molecular Weight466.94 g/mol
Exact Mass466.05
IUPAC Name5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CC(F)(F)C3)cc1F
InChIInChI=1S/C17H18ClF3N4O2S2/c18-11-6-14(29(26,27)24-15-22-3-5-28-15)12(19)7-13(11)23-9-16-2-1-4-25(16)10-17(20,21)8-16/h3,5-7,23H,1-2,4,8-10H2,(H,22,24)
InChIKeyYBWCZNQRUSMBRC-UHFFFAOYSA-N
XLogP4.02
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 118109302) is 5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CC(F)(F)C3)cc1F.
What is the InChIKey of 5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is YBWCZNQRUSMBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2S2/c18-11-6-14(29(26,27)24-15-22-3-5-28-15)12(19)7-13(11)23-9-16-2-1-4-25(16)10-17(20,21)8-16/h3,5-7,23H,1-2,4,8-10H2,(H,22,24).
What are the key properties of 5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 466.94 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118109302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).