5-chloro-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

C25H28ClFN4O3S2 — CID 118109220

IUPAC5-chloro-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
SMILESCOc1ccc(C[C@H]2CN3CCC[C@]3(N(C)c3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)C2)cc1
InChIInChI=1S/C25H28ClFN4O3S2/c1-30(22-14-21(27)23(13-20(22)26)36(32,33)29-24-28-9-11-35-24)25-8-3-10-31(25)16-18(15-25)12-17-4-6-19(34-2)7-5-17/h4-7,9,11,13-14,18H,3,8,10,12,15-16H2,1-2H3,(H,28,29)/t18-,25-/m1/s1
InChIKeyRCPCJSINKIITII-IQGLISFBSA-N
MW551.11 g/mol
LogP5.24
Rot. Bonds8

About 5-chloro-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

5-chloro-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 (PubChem CID 118109220) has the molecular formula C25H28ClFN4O3S2 and a molecular weight of 551.11 g/mol. Its IUPAC name is 5-chloro-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.

Molecular Properties

Compound Name5-chloro-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
PubChem CID118109220
Molecular FormulaC25H28ClFN4O3S2
Molecular Weight551.11 g/mol
Exact Mass550.13
IUPAC Name5-chloro-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
SMILESCOc1ccc(C[C@H]2CN3CCC[C@]3(N(C)c3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)C2)cc1
InChIInChI=1S/C25H28ClFN4O3S2/c1-30(22-14-21(27)23(13-20(22)26)36(32,33)29-24-28-9-11-35-24)25-8-3-10-31(25)16-18(15-25)12-17-4-6-19(34-2)7-5-17/h4-7,9,11,13-14,18H,3,8,10,12,15-16H2,1-2H3,(H,28,29)/t18-,25-/m1/s1
InChIKeyRCPCJSINKIITII-IQGLISFBSA-N
XLogP5.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.11
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-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 with MolForge

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Related Compounds

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
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
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118112292
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-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438256
5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134459172
N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121100
5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477150
5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 163678723
5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477066
4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 177005564
4-[[(8S)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109061

Frequently Asked Questions

What is the IUPAC name of 5-chloro-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?
The IUPAC name of 5-chloro-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 118109220) is 5-chloro-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.
What is the SMILES notation for 5-chloro-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?
The canonical SMILES for 5-chloro-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 is COc1ccc(C[C@H]2CN3CCC[C@]3(N(C)c3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)C2)cc1.
What is the InChIKey of 5-chloro-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?
The InChIKey is RCPCJSINKIITII-IQGLISFBSA-N. The full InChI is InChI=1S/C25H28ClFN4O3S2/c1-30(22-14-21(27)23(13-20(22)26)36(32,33)29-24-28-9-11-35-24)25-8-3-10-31(25)16-18(15-25)12-17-4-6-19(34-2)7-5-17/h4-7,9,11,13-14,18H,3,8,10,12,15-16H2,1-2H3,(H,28,29)/t18-,25-/m1/s1.
What are the key properties of 5-chloro-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?
5-chloro-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 has a molecular weight of 551.11 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-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 is sourced from PubChem (CID 118109220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).