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

C21H21Cl2F2N5O2S — CID 129136275

IUPAC5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCNCCN(C)c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C21H21Cl2F2N5O2S/c1-26-7-8-30(2)19-9-13(22)3-5-17(19)28-18-11-16(25)20(10-15(18)23)33(31,32)29-21-6-4-14(24)12-27-21/h3-6,9-12,26,28H,7-8H2,1-2H3,(H,27,29)
InChIKeyFDBFAWLHUPLKRX-UHFFFAOYSA-N
MW516.40 g/mol
LogP4.87
Rot. Bonds9

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

5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 129136275) has the molecular formula C21H21Cl2F2N5O2S and a molecular weight of 516.40 g/mol. Its IUPAC name is 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID129136275
Molecular FormulaC21H21Cl2F2N5O2S
Molecular Weight516.40 g/mol
Exact Mass515.08
IUPAC Name5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCNCCN(C)c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C21H21Cl2F2N5O2S/c1-26-7-8-30(2)19-9-13(22)3-5-17(19)28-18-11-16(25)20(10-15(18)23)33(31,32)29-21-6-4-14(24)12-27-21/h3-6,9-12,26,28H,7-8H2,1-2H3,(H,27,29)
InChIKeyFDBFAWLHUPLKRX-UHFFFAOYSA-N
XLogP4.87
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-Amino-N-(5-chloro-2-quinoxalinyl)benzenesulfonamide
CID 72462
Bisanilinopyrimidine, 9n
CID 70702161
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
CID 53329508
US10227338, Example 112
CID 129135790
US10227338, Example 109
CID 129135800
US10227338, Example 113
CID 129135839
US10227338, Example 104
CID 129135889
US10227338, Example 110
CID 129136095
US10227338, Example 106
CID 129136099
US10227338, Example 147
CID 129136198
US10227338, Example 149
CID 129136274
US10227338, Example 124
CID 129136338

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 129136275) is 5-chloro-4-[4-chloro-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-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is CNCCN(C)c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is FDBFAWLHUPLKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F2N5O2S/c1-26-7-8-30(2)19-9-13(22)3-5-17(19)28-18-11-16(25)20(10-15(18)23)33(31,32)29-21-6-4-14(24)12-27-21/h3-6,9-12,26,28H,7-8H2,1-2H3,(H,27,29).
What are the key properties of 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 516.40 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 129136275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).