5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide

C21H23ClFN5O2S — CID 129135839

IUPAC5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide
SMILESCNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2ccccn2)cc1Cl
InChIInChI=1S/C21H23ClFN5O2S/c1-24-11-12-28(2)19-8-4-3-7-17(19)26-18-14-16(23)20(13-15(18)22)31(29,30)27-21-9-5-6-10-25-21/h3-10,13-14,24,26H,11-12H2,1-2H3,(H,25,27)
InChIKeyLJEIRUXCPQFMBF-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.07
Rot. Bonds9

About 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide

5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 129135839) has the molecular formula C21H23ClFN5O2S and a molecular weight of 463.97 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide
PubChem CID129135839
Molecular FormulaC21H23ClFN5O2S
Molecular Weight463.97 g/mol
Exact Mass463.12
IUPAC Name5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide
SMILESCNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2ccccn2)cc1Cl
InChIInChI=1S/C21H23ClFN5O2S/c1-24-11-12-28(2)19-8-4-3-7-17(19)26-18-14-16(23)20(13-15(18)22)31(29,30)27-21-9-5-6-10-25-21/h3-10,13-14,24,26H,11-12H2,1-2H3,(H,25,27)
InChIKeyLJEIRUXCPQFMBF-UHFFFAOYSA-N
XLogP4.07
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide (CID 129135839) is 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide is CNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2ccccn2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is LJEIRUXCPQFMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O2S/c1-24-11-12-28(2)19-8-4-3-7-17(19)26-18-14-16(23)20(13-15(18)22)31(29,30)27-21-9-5-6-10-25-21/h3-10,13-14,24,26H,11-12H2,1-2H3,(H,25,27).
What are the key properties of 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 463.97 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 129135839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).