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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Related Compounds

4-Amino-N-(5-chloro-2-quinoxalinyl)benzenesulfonamide
CID 72462
Bisanilinopyrimidine, 9i
CID 70702156
Bisanilinopyrimidine, 9n
CID 70702161
N-(5-chloropyridin-2-yl)-4-fluorobenzenesulfonamide
CID 794044
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
CID 53329508
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[ethyl(methyl)amino]-N-methylbenzenesulfonamide
CID 68305004
4-chloro-N-[6-(4-methylpiperazino)-3-pyridinyl]benzenesulfonamide
CID 2768256
US10227338, Example 109
CID 129135800
US10227338, Example 113
CID 129135839
US10227338, Example 104
CID 129135889
US10227338, Example 97
CID 129135908
US10227338, Example 110
CID 129136095

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).