4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C16H11ClF3N3O3S2 — CID 134602299

IUPAC4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN[C@H](Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1c(F)cccc1F
InChIInChI=1S/C16H11ClF3N3O3S2/c17-8-6-13(28(24,25)23-16-22-4-5-27-16)11(20)7-12(8)26-15(21)14-9(18)2-1-3-10(14)19/h1-7,15H,21H2,(H,22,23)/t15-/m1/s1
InChIKeyMWIJEMPXGZACNT-OAHLLOKOSA-N
MW449.86 g/mol
LogP4.05
Rot. Bonds6

About 4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134602299) has the molecular formula C16H11ClF3N3O3S2 and a molecular weight of 449.86 g/mol. Its IUPAC name is 4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134602299
Molecular FormulaC16H11ClF3N3O3S2
Molecular Weight449.86 g/mol
Exact Mass448.99
IUPAC Name4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN[C@H](Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1c(F)cccc1F
InChIInChI=1S/C16H11ClF3N3O3S2/c17-8-6-13(28(24,25)23-16-22-4-5-27-16)11(20)7-12(8)26-15(21)14-9(18)2-1-3-10(14)19/h1-7,15H,21H2,(H,22,23)/t15-/m1/s1
InChIKeyMWIJEMPXGZACNT-OAHLLOKOSA-N
XLogP4.05
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-4-[(2-fluorophenyl)methoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586086
4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602271
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-[1-(2-fluorophenyl)propylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585308
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716265
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134458839
5-chloro-4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586213
4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251791
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-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454906
5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585370

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134602299) is 4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is N[C@H](Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1c(F)cccc1F.
What is the InChIKey of 4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is MWIJEMPXGZACNT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H11ClF3N3O3S2/c17-8-6-13(28(24,25)23-16-22-4-5-27-16)11(20)7-12(8)26-15(21)14-9(18)2-1-3-10(14)19/h1-7,15H,21H2,(H,22,23)/t15-/m1/s1.
What are the key properties of 4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 449.86 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134602299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).