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

C18H19F2N5O2S2 — CID 118109138

IUPAC3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1NCC12CCCN1CC(F)(F)C2
InChIInChI=1S/C18H19F2N5O2S2/c19-18(20)10-17(4-1-6-25(17)12-18)11-23-15-3-2-14(8-13(15)9-21)29(26,27)24-16-22-5-7-28-16/h2-3,5,7-8,23H,1,4,6,10-12H2,(H,22,24)
InChIKeySWUKAHWNFKTATP-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.10
Rot. Bonds6

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

3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118109138) has the molecular formula C18H19F2N5O2S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID118109138
Molecular FormulaC18H19F2N5O2S2
Molecular Weight439.51 g/mol
Exact Mass439.09
IUPAC Name3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1NCC12CCCN1CC(F)(F)C2
InChIInChI=1S/C18H19F2N5O2S2/c19-18(20)10-17(4-1-6-25(17)12-18)11-23-15-3-2-14(8-13(15)9-21)29(26,27)24-16-22-5-7-28-16/h2-3,5,7-8,23H,1,4,6,10-12H2,(H,22,24)
InChIKeySWUKAHWNFKTATP-UHFFFAOYSA-N
XLogP3.10
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide 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-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
N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109023
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
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-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
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
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
3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718748
N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109394
3-cyano-4-[[4-(furan-3-yl)-6-propan-2-yl-3-pyridinyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 177357539
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

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 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) is 3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1NCC12CCCN1CC(F)(F)C2.
What is the InChIKey of 3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is SWUKAHWNFKTATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2S2/c19-18(20)10-17(4-1-6-25(17)12-18)11-23-15-3-2-14(8-13(15)9-21)29(26,27)24-16-22-5-7-28-16/h2-3,5,7-8,23H,1,4,6,10-12H2,(H,22,24).
What are the key properties of 3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 439.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118109138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).