4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

C20H23FN6O4S2 — CID 24743683

IUPAC4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCS(=O)(=O)NCCc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1
InChIInChI=1S/C20H23FN6O4S2/c1-2-32(28,29)24-12-11-14-3-5-15(6-4-14)25-19-18(21)13-23-20(27-19)26-16-7-9-17(10-8-16)33(22,30)31/h3-10,13,24H,2,11-12H2,1H3,(H2,22,30,31)(H2,23,25,26,27)
InChIKeyNKISNAJMUXXXMU-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.23
Rot. Bonds10

About 4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 24743683) has the molecular formula C20H23FN6O4S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID24743683
Molecular FormulaC20H23FN6O4S2
Molecular Weight494.57 g/mol
Exact Mass494.12
IUPAC Name4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCS(=O)(=O)NCCc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1
InChIInChI=1S/C20H23FN6O4S2/c1-2-32(28,29)24-12-11-14-3-5-15(6-4-14)25-19-18(21)13-23-20(27-19)26-16-7-9-17(10-8-16)33(22,30)31/h3-10,13,24H,2,11-12H2,1H3,(H2,22,30,31)(H2,23,25,26,27)
InChIKeyNKISNAJMUXXXMU-UHFFFAOYSA-N
XLogP2.23
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide
CID 66910240
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87758167
4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87757838
N-[[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 24743644
4-[2-[[5-bromo-2-(4-methylsulfonylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 142898984
4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15604865
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide
CID 68872226
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 24743683) is 4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is CCS(=O)(=O)NCCc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1.
What is the InChIKey of 4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is NKISNAJMUXXXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O4S2/c1-2-32(28,29)24-12-11-14-3-5-15(6-4-14)25-19-18(21)13-23-20(27-19)26-16-7-9-17(10-8-16)33(22,30)31/h3-10,13,24H,2,11-12H2,1H3,(H2,22,30,31)(H2,23,25,26,27).
What are the key properties of 4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 494.57 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 24743683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).