5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide

C19H20ClF2N5O3S — CID 129136340

IUPAC5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide
SMILESCNCCN(C)c1cc(F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncco2)cc1Cl
InChIInChI=1S/C19H20ClF2N5O3S/c1-23-5-7-27(2)17-9-12(21)3-4-15(17)25-16-11-14(22)18(10-13(16)20)31(28,29)26-19-24-6-8-30-19/h3-4,6,8-11,23,25H,5,7H2,1-2H3,(H,24,26)
InChIKeyJXRPVQZCIDGIQV-UHFFFAOYSA-N
MW471.92 g/mol
LogP3.81
Rot. Bonds9

About 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide (PubChem CID 129136340) has the molecular formula C19H20ClF2N5O3S and a molecular weight of 471.92 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide
PubChem CID129136340
Molecular FormulaC19H20ClF2N5O3S
Molecular Weight471.92 g/mol
Exact Mass471.09
IUPAC Name5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide
SMILESCNCCN(C)c1cc(F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncco2)cc1Cl
InChIInChI=1S/C19H20ClF2N5O3S/c1-23-5-7-27(2)17-9-12(21)3-4-15(17)25-16-11-14(22)18(10-13(16)20)31(28,29)26-19-24-6-8-30-19/h3-4,6,8-11,23,25H,5,7H2,1-2H3,(H,24,26)
InChIKeyJXRPVQZCIDGIQV-UHFFFAOYSA-N
XLogP3.81
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 129136261
5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 129135895
5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
CID 135390540
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-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135856
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-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
CID 135325363
(E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol
CID 155016896
5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
CID 135325379
N'-(2,4-difluorophenyl)-N,N'-dimethylethane-1,2-diamine
CID 22052023
5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 177357359
2-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-N-methylanilino]ethyl-methylcarbamic acid
CID 135325393

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide (CID 129136340) is 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide is CNCCN(C)c1cc(F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncco2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide?
The InChIKey is JXRPVQZCIDGIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N5O3S/c1-23-5-7-27(2)17-9-12(21)3-4-15(17)25-16-11-14(22)18(10-13(16)20)31(28,29)26-19-24-6-8-30-19/h3-4,6,8-11,23,25H,5,7H2,1-2H3,(H,24,26).
What are the key properties of 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide has a molecular weight of 471.92 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 129136340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).