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

C22H22ClF4N5O2S — CID 129136095

IUPAC5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide
SMILESCNCCN(C)c1cc(C(F)(F)F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccccn2)cc1Cl
InChIInChI=1S/C22H22ClF4N5O2S/c1-28-9-10-32(2)19-11-14(22(25,26)27)6-7-17(19)30-18-13-16(24)20(12-15(18)23)35(33,34)31-21-5-3-4-8-29-21/h3-8,11-13,28,30H,9-10H2,1-2H3,(H,29,31)
InChIKeyOUFFFAQTQYVWGY-UHFFFAOYSA-N
MW531.96 g/mol
LogP5.09
Rot. Bonds9

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

5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 129136095) has the molecular formula C22H22ClF4N5O2S and a molecular weight of 531.96 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide
PubChem CID129136095
Molecular FormulaC22H22ClF4N5O2S
Molecular Weight531.96 g/mol
Exact Mass531.11
IUPAC Name5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide
SMILESCNCCN(C)c1cc(C(F)(F)F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccccn2)cc1Cl
InChIInChI=1S/C22H22ClF4N5O2S/c1-28-9-10-32(2)19-11-14(22(25,26)27)6-7-17(19)30-18-13-16(24)20(12-15(18)23)35(33,34)31-21-5-3-4-8-29-21/h3-8,11-13,28,30H,9-10H2,1-2H3,(H,29,31)
InChIKeyOUFFFAQTQYVWGY-UHFFFAOYSA-N
XLogP5.09
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.96
LogP ≤ 55.09
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]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide (CID 129136095) is 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide is CNCCN(C)c1cc(C(F)(F)F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccccn2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is OUFFFAQTQYVWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N5O2S/c1-28-9-10-32(2)19-11-14(22(25,26)27)6-7-17(19)30-18-13-16(24)20(12-15(18)23)35(33,34)31-21-5-3-4-8-29-21/h3-8,11-13,28,30H,9-10H2,1-2H3,(H,29,31).
What are the key properties of 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 531.96 g/mol, XLogP of 5.09, 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]-4-(trifluoromethyl)anilino]-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 129136095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).