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

C21H22ClF2N5O2S — CID 129135790

IUPAC5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide
SMILESCNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C21H22ClF2N5O2S/c1-25-9-10-29(2)19-6-4-3-5-17(19)27-18-12-16(24)20(11-15(18)22)32(30,31)28-21-8-7-14(23)13-26-21/h3-8,11-13,25,27H,9-10H2,1-2H3,(H,26,28)
InChIKeyKRXHGTSODZWONG-UHFFFAOYSA-N
MW481.96 g/mol
LogP4.21
Rot. Bonds9

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

5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide (PubChem CID 129135790) has the molecular formula C21H22ClF2N5O2S and a molecular weight of 481.96 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide
PubChem CID129135790
Molecular FormulaC21H22ClF2N5O2S
Molecular Weight481.96 g/mol
Exact Mass481.12
IUPAC Name5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide
SMILESCNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C21H22ClF2N5O2S/c1-25-9-10-29(2)19-6-4-3-5-17(19)27-18-12-16(24)20(11-15(18)22)32(30,31)28-21-8-7-14(23)13-26-21/h3-8,11-13,25,27H,9-10H2,1-2H3,(H,26,28)
InChIKeyKRXHGTSODZWONG-UHFFFAOYSA-N
XLogP4.21
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.21
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-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide (CID 129135790) is 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide is CNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide?
The InChIKey is KRXHGTSODZWONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5O2S/c1-25-9-10-29(2)19-6-4-3-5-17(19)27-18-12-16(24)20(11-15(18)22)32(30,31)28-21-8-7-14(23)13-26-21/h3-8,11-13,25,27H,9-10H2,1-2H3,(H,26,28).
What are the key properties of 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide?
5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide has a molecular weight of 481.96 g/mol, XLogP of 4.21, 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-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide is sourced from PubChem (CID 129135790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).