5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide

C21H26F3N5O2S2 — CID 140761473

IUPAC5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide
SMILESCC1(C)CN2CCCC2(CNC2=CC=C(S(=O)(=O)Nc3nccs3)CC2(C#N)C(F)(F)F)C1
InChIInChI=1S/C21H26F3N5O2S2/c1-18(2)11-19(6-3-8-29(19)14-18)13-27-16-5-4-15(10-20(16,12-25)21(22,23)24)33(30,31)28-17-26-7-9-32-17/h4-5,7,9,27H,3,6,8,10-11,13-14H2,1-2H3,(H,26,28)
InChIKeyYDNSLHWNGMRIIR-UHFFFAOYSA-N
MW501.60 g/mol
LogP3.98
Rot. Bonds6

About 5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide

5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide (PubChem CID 140761473) has the molecular formula C21H26F3N5O2S2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide
PubChem CID140761473
Molecular FormulaC21H26F3N5O2S2
Molecular Weight501.60 g/mol
Exact Mass501.15
IUPAC Name5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide
SMILESCC1(C)CN2CCCC2(CNC2=CC=C(S(=O)(=O)Nc3nccs3)CC2(C#N)C(F)(F)F)C1
InChIInChI=1S/C21H26F3N5O2S2/c1-18(2)11-19(6-3-8-29(19)14-18)13-27-16-5-4-15(10-20(16,12-25)21(22,23)24)33(30,31)28-17-26-7-9-32-17/h4-5,7,9,27H,3,6,8,10-11,13-14H2,1-2H3,(H,26,28)
InChIKeyYDNSLHWNGMRIIR-UHFFFAOYSA-N
XLogP3.98
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide with MolForge

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Related Compounds

3-cyano-4-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109136
3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109138
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
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
4-[[(3S,8R)-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 118109335
N-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118112312
N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109394
4-(2-methylbutan-2-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 166217835
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
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-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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide (CID 140761473) is 5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide is CC1(C)CN2CCCC2(CNC2=CC=C(S(=O)(=O)Nc3nccs3)CC2(C#N)C(F)(F)F)C1.
What is the InChIKey of 5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is YDNSLHWNGMRIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2S2/c1-18(2)11-19(6-3-8-29(19)14-18)13-27-16-5-4-15(10-20(16,12-25)21(22,23)24)33(30,31)28-17-26-7-9-32-17/h4-5,7,9,27H,3,6,8,10-11,13-14H2,1-2H3,(H,26,28).
What are the key properties of 5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide?
5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 501.60 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 140761473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).