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

C20H23ClF2N6O2S — CID 129135895

IUPAC5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
SMILESCNCCN(C)c1cc(F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2cc(C)[nH]n2)cc1Cl
InChIInChI=1S/C20H23ClF2N6O2S/c1-12-8-20(27-26-12)28-32(30,31)19-10-14(21)17(11-15(19)23)25-16-5-4-13(22)9-18(16)29(3)7-6-24-2/h4-5,8-11,24-25H,6-7H2,1-3H3,(H2,26,27,28)
InChIKeyHTXLFHRHMGVQGU-UHFFFAOYSA-N
MW484.96 g/mol
LogP3.85
Rot. Bonds9

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

5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide (PubChem CID 129135895) has the molecular formula C20H23ClF2N6O2S and a molecular weight of 484.96 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
PubChem CID129135895
Molecular FormulaC20H23ClF2N6O2S
Molecular Weight484.96 g/mol
Exact Mass484.13
IUPAC Name5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
SMILESCNCCN(C)c1cc(F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2cc(C)[nH]n2)cc1Cl
InChIInChI=1S/C20H23ClF2N6O2S/c1-12-8-20(27-26-12)28-32(30,31)19-10-14(21)17(11-15(19)23)25-16-5-4-13(22)9-18(16)29(3)7-6-24-2/h4-5,8-11,24-25H,6-7H2,1-3H3,(H2,26,27,28)
InChIKeyHTXLFHRHMGVQGU-UHFFFAOYSA-N
XLogP3.85
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-(1,3-oxazol-2-yl)benzenesulfonamide
CID 129136340
5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135856
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-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
CID 135325363
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-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
CID 135325256
2,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 63823168
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
4-bromo-2-fluoro-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 116527795
2-chloro-4-methyl-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 63823361
N-(5-ethyl-1H-pyrazol-3-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 112699331

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide (CID 129135895) is 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide is CNCCN(C)c1cc(F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2cc(C)[nH]n2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide?
The InChIKey is HTXLFHRHMGVQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N6O2S/c1-12-8-20(27-26-12)28-32(30,31)19-10-14(21)17(11-15(19)23)25-16-5-4-13(22)9-18(16)29(3)7-6-24-2/h4-5,8-11,24-25H,6-7H2,1-3H3,(H2,26,27,28).
What are the key properties of 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide has a molecular weight of 484.96 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 129135895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).