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

C22H22ClFN6O2S — CID 135325261

IUPAC5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide
SMILESCNCCN(C)c1cc(C#N)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccccn2)cc1Cl
InChIInChI=1S/C22H22ClFN6O2S/c1-26-9-10-30(2)20-11-15(14-25)6-7-18(20)28-19-13-17(24)21(12-16(19)23)33(31,32)29-22-5-3-4-8-27-22/h3-8,11-13,26,28H,9-10H2,1-2H3,(H,27,29)
InChIKeyKRCZCNXKMUKEOJ-UHFFFAOYSA-N
MW488.98 g/mol
LogP3.95
Rot. Bonds9

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

5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 135325261) has the molecular formula C22H22ClFN6O2S and a molecular weight of 488.98 g/mol. Its IUPAC name is 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide
PubChem CID135325261
Molecular FormulaC22H22ClFN6O2S
Molecular Weight488.98 g/mol
Exact Mass488.12
IUPAC Name5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide
SMILESCNCCN(C)c1cc(C#N)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccccn2)cc1Cl
InChIInChI=1S/C22H22ClFN6O2S/c1-26-9-10-30(2)20-11-15(14-25)6-7-18(20)28-19-13-17(24)21(12-16(19)23)33(31,32)29-22-5-3-4-8-27-22/h3-8,11-13,26,28H,9-10H2,1-2H3,(H,27,29)
InChIKeyKRCZCNXKMUKEOJ-UHFFFAOYSA-N
XLogP3.95
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US10457654, Example 219
CID 134429681
US10457654, Example 231
CID 134429691
US11028075, Example 8
CID 139433612
US10227338, Example 112
CID 129135790
US10227338, Example 109
CID 129135800
US10227338, Example 113
CID 129135839
US10227338, Example 104
CID 129135889
US10227338, Example 108
CID 129135897
US10227338, Example 97
CID 129135908
US10227338, Example 110
CID 129136095
US10227338, Example 106
CID 129136099
US10227338, Example 125
CID 129136275

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide (CID 135325261) is 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide is CNCCN(C)c1cc(C#N)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccccn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is KRCZCNXKMUKEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2S/c1-26-9-10-30(2)20-11-15(14-25)6-7-18(20)28-19-13-17(24)21(12-16(19)23)33(31,32)29-22-5-3-4-8-27-22/h3-8,11-13,26,28H,9-10H2,1-2H3,(H,27,29).
What are the key properties of 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide?
5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 488.98 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 135325261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).