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

C18H19F2N5O2S2 — CID 118112312

IUPACN-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#CN(c1nccs1)S(=O)(=O)c1ccc(NCC23CCCN2CC(F)(F)C3)cc1
InChIInChI=1S/C18H19F2N5O2S2/c19-18(20)10-17(6-1-8-24(17)12-18)11-23-14-2-4-15(5-3-14)29(26,27)25(13-21)16-22-7-9-28-16/h2-5,7,9,23H,1,6,8,10-12H2
InChIKeyQUHJOVJTMVVQQA-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.10
Rot. Bonds6

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

N-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118112312) has the molecular formula C18H19F2N5O2S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is N-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 NameN-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID118112312
Molecular FormulaC18H19F2N5O2S2
Molecular Weight439.51 g/mol
Exact Mass439.09
IUPAC NameN-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#CN(c1nccs1)S(=O)(=O)c1ccc(NCC23CCCN2CC(F)(F)C3)cc1
InChIInChI=1S/C18H19F2N5O2S2/c19-18(20)10-17(6-1-8-24(17)12-18)11-23-14-2-4-15(5-3-14)29(26,27)25(13-21)16-22-7-9-28-16/h2-5,7,9,23H,1,6,8,10-12H2
InChIKeyQUHJOVJTMVVQQA-UHFFFAOYSA-N
XLogP3.10
TPSA89.33 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109394
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-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
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
N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline
CID 10515564
4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109109
ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 176919647
4-(difluoromethylsulfonyl)-N-[(4-piperidin-1-yloxan-4-yl)methyl]aniline
CID 133345973
N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109023
4-ethyl-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 110723412

Frequently Asked Questions

What is the IUPAC name of N-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 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) is N-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 N-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 N-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#CN(c1nccs1)S(=O)(=O)c1ccc(NCC23CCCN2CC(F)(F)C3)cc1.
What is the InChIKey of N-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 QUHJOVJTMVVQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2S2/c19-18(20)10-17(6-1-8-24(17)12-18)11-23-14-2-4-15(5-3-14)29(26,27)25(13-21)16-22-7-9-28-16/h2-5,7,9,23H,1,6,8,10-12H2.
What are the key properties of N-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
N-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, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-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 118112312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).