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

C22H21ClF2N6O2S — CID 129136099

IUPAC5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCNCCN(C)c1cc(C#N)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C22H21ClF2N6O2S/c1-27-7-8-31(2)20-9-14(12-26)3-5-18(20)29-19-11-17(25)21(10-16(19)23)34(32,33)30-22-6-4-15(24)13-28-22/h3-6,9-11,13,27,29H,7-8H2,1-2H3,(H,28,30)
InChIKeyKQWPOHFBDVJMEJ-UHFFFAOYSA-N
MW506.97 g/mol
LogP4.08
Rot. Bonds9

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

5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 129136099) has the molecular formula C22H21ClF2N6O2S and a molecular weight of 506.97 g/mol. Its IUPAC name is 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID129136099
Molecular FormulaC22H21ClF2N6O2S
Molecular Weight506.97 g/mol
Exact Mass506.11
IUPAC Name5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCNCCN(C)c1cc(C#N)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C22H21ClF2N6O2S/c1-27-7-8-31(2)20-9-14(12-26)3-5-18(20)29-19-11-17(25)21(10-16(19)23)34(32,33)30-22-6-4-15(24)13-28-22/h3-6,9-11,13,27,29H,7-8H2,1-2H3,(H,28,30)
InChIKeyKQWPOHFBDVJMEJ-UHFFFAOYSA-N
XLogP4.08
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 129136099) is 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is CNCCN(C)c1cc(C#N)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is KQWPOHFBDVJMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N6O2S/c1-27-7-8-31(2)20-9-14(12-26)3-5-18(20)29-19-11-17(25)21(10-16(19)23)34(32,33)30-22-6-4-15(24)13-28-22/h3-6,9-11,13,27,29H,7-8H2,1-2H3,(H,28,30).
What are the key properties of 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 506.97 g/mol, XLogP of 4.08, 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-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 129136099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).