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

C17H18ClF3N4O2S2 — CID 118109346

IUPAC3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)c1ccc(NC[C@@]23CCCN2C[C@H](F)C3)c(Cl)c1F
InChIInChI=1S/C17H18ClF3N4O2S2/c18-14-11(23-9-17-4-1-5-25(17)8-10(19)6-17)2-3-12(15(14)21)29(26,27)24-16-22-7-13(20)28-16/h2-3,7,10,23H,1,4-6,8-9H2,(H,22,24)/t10-,17+/m1/s1
InChIKeyXKDYGLLLEPKANC-QGHHPUGFSA-N
MW466.94 g/mol
LogP3.86
Rot. Bonds6

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

3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118109346) has the molecular formula C17H18ClF3N4O2S2 and a molecular weight of 466.94 g/mol. Its IUPAC name is 3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID118109346
Molecular FormulaC17H18ClF3N4O2S2
Molecular Weight466.94 g/mol
Exact Mass466.05
IUPAC Name3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)c1ccc(NC[C@@]23CCCN2C[C@H](F)C3)c(Cl)c1F
InChIInChI=1S/C17H18ClF3N4O2S2/c18-14-11(23-9-17-4-1-5-25(17)8-10(19)6-17)2-3-12(15(14)21)29(26,27)24-16-22-7-13(20)28-16/h2-3,7,10,23H,1,4-6,8-9H2,(H,22,24)/t10-,17+/m1/s1
InChIKeyXKDYGLLLEPKANC-QGHHPUGFSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-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 118109453
3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109438
N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109023
5-chloro-2-fluoro-4-[[(2S,8S)-2-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109196
4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 118109287
5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109004
N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 87198601
5-chloro-4-[(6-ethyl-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 137419646
5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 145336079
2,5-difluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 175775889
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide
CID 130454790
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(propan-2-ylamino)hexylamino]benzenesulfonamide
CID 130454876

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (CID 118109346) is 3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1ncc(F)s1)c1ccc(NC[C@@]23CCCN2C[C@H](F)C3)c(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is XKDYGLLLEPKANC-QGHHPUGFSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2S2/c18-14-11(23-9-17-4-1-5-25(17)8-10(19)6-17)2-3-12(15(14)21)29(26,27)24-16-22-7-13(20)28-16/h2-3,7,10,23H,1,4-6,8-9H2,(H,22,24)/t10-,17+/m1/s1.
What are the key properties of 3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 466.94 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118109346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).