4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide

C20H20F2N4O3S3 — CID 10006100

IUPAC4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide
SMILESCCSCCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C20H20F2N4O3S3/c1-2-30-11-10-24-32(28,29)13-8-6-12(7-9-13)25-20-26-19(23)18(31-20)17(27)16-14(21)4-3-5-15(16)22/h3-9,24H,2,10-11,23H2,1H3,(H,25,26)
InChIKeyHWBNOHWJPKPJAB-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.01
Rot. Bonds10

About 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide (PubChem CID 10006100) has the molecular formula C20H20F2N4O3S3 and a molecular weight of 498.60 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide
PubChem CID10006100
Molecular FormulaC20H20F2N4O3S3
Molecular Weight498.60 g/mol
Exact Mass498.07
IUPAC Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide
SMILESCCSCCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C20H20F2N4O3S3/c1-2-30-11-10-24-32(28,29)13-8-6-12(7-9-13)25-20-26-19(23)18(31-20)17(27)16-14(21)4-3-5-15(16)22/h3-9,24H,2,10-11,23H2,1H3,(H,25,26)
InChIKeyHWBNOHWJPKPJAB-UHFFFAOYSA-N
XLogP4.01
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 10001591
butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate
CID 87955305
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
CID 21307285
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 10140140
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-benzyl-N-methylbenzamide
CID 10116565
[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 10226308
[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 10183809
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide
CID 59120828
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide
CID 10301578
tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate
CID 20590577
acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
CID 22731076
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide
CID 21307277

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide (CID 10006100) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide is CCSCCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1.
What is the InChIKey of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide?
The InChIKey is HWBNOHWJPKPJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3S3/c1-2-30-11-10-24-32(28,29)13-8-6-12(7-9-13)25-20-26-19(23)18(31-20)17(27)16-14(21)4-3-5-15(16)22/h3-9,24H,2,10-11,23H2,1H3,(H,25,26).
What are the key properties of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide?
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide has a molecular weight of 498.60 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 10006100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).