4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide

C16H12Cl2F2N4O2S2 — CID 134602461

IUPAC4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide
SMILESN[C@H](Nc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1Cl)c1ccccc1F
InChIInChI=1S/C16H12Cl2F2N4O2S2/c17-9-5-13(28(25,26)24-16-22-7-14(18)27-16)11(20)6-12(9)23-15(21)8-3-1-2-4-10(8)19/h1-7,15,23H,21H2,(H,22,24)/t15-/m1/s1
InChIKeyFKJQKUCRJNGVFF-OAHLLOKOSA-N
MW465.33 g/mol
LogP4.60
Rot. Bonds6

About 4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide

4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide (PubChem CID 134602461) has the molecular formula C16H12Cl2F2N4O2S2 and a molecular weight of 465.33 g/mol. Its IUPAC name is 4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide
PubChem CID134602461
Molecular FormulaC16H12Cl2F2N4O2S2
Molecular Weight465.33 g/mol
Exact Mass463.97
IUPAC Name4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide
SMILESN[C@H](Nc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1Cl)c1ccccc1F
InChIInChI=1S/C16H12Cl2F2N4O2S2/c17-9-5-13(28(25,26)24-16-22-7-14(18)27-16)11(20)6-12(9)23-15(21)8-3-1-2-4-10(8)19/h1-7,15,23H,21H2,(H,22,24)/t15-/m1/s1
InChIKeyFKJQKUCRJNGVFF-OAHLLOKOSA-N
XLogP4.60
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 54.60
H-Bond Donors ≤ 53
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

4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602271
5-chloro-2-fluoro-4-[1-(2-fluorophenyl)propylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585308
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
CID 135325256
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide;hydrochloride
CID 135325301
5-chloro-4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586213
5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454856
5-chloro-2-fluoro-4-[[(1R)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585183
5-chloro-4-[[5,5-dimethyl-2-(methylamino)hexyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454862
4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
CID 156703273
5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585370
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(propan-2-ylamino)hexylamino]benzenesulfonamide
CID 130454876
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide
CID 130454790

Frequently Asked Questions

What is the IUPAC name of 4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide (CID 134602461) is 4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide is N[C@H](Nc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1Cl)c1ccccc1F.
What is the InChIKey of 4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide?
The InChIKey is FKJQKUCRJNGVFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H12Cl2F2N4O2S2/c17-9-5-13(28(25,26)24-16-22-7-14(18)27-16)11(20)6-12(9)23-15(21)8-3-1-2-4-10(8)19/h1-7,15,23H,21H2,(H,22,24)/t15-/m1/s1.
What are the key properties of 4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide?
4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide has a molecular weight of 465.33 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 134602461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).