4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C20H19FN6O4S2 — CID 87757838

IUPAC4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC#CCNS(=O)(=O)Cc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1
InChIInChI=1S/C20H19FN6O4S2/c1-2-11-24-32(28,29)13-14-3-5-15(6-4-14)25-19-18(21)12-23-20(27-19)26-16-7-9-17(10-8-16)33(22,30)31/h1,3-10,12,24H,11,13H2,(H2,22,30,31)(H2,23,25,26,27)
InChIKeyIQVYEMIDWQWXOU-UHFFFAOYSA-N
MW490.54 g/mol
LogP1.80
Rot. Bonds9

About 4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 87757838) has the molecular formula C20H19FN6O4S2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID87757838
Molecular FormulaC20H19FN6O4S2
Molecular Weight490.54 g/mol
Exact Mass490.09
IUPAC Name4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC#CCNS(=O)(=O)Cc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1
InChIInChI=1S/C20H19FN6O4S2/c1-2-11-24-32(28,29)13-14-3-5-15(6-4-14)25-19-18(21)12-23-20(27-19)26-16-7-9-17(10-8-16)33(22,30)31/h1,3-10,12,24H,11,13H2,(H2,22,30,31)(H2,23,25,26,27)
InChIKeyIQVYEMIDWQWXOU-UHFFFAOYSA-N
XLogP1.80
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide
CID 58956313
4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 24743683
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87758167
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891102
N-[[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 24743644
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15604865
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408
[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
1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide
CID 66910240

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 87757838) is 4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is C#CCNS(=O)(=O)Cc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1.
What is the InChIKey of 4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is IQVYEMIDWQWXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O4S2/c1-2-11-24-32(28,29)13-14-3-5-15(6-4-14)25-19-18(21)12-23-20(27-19)26-16-7-9-17(10-8-16)33(22,30)31/h1,3-10,12,24H,11,13H2,(H2,22,30,31)(H2,23,25,26,27).
What are the key properties of 4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 490.54 g/mol, XLogP of 1.80, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 87757838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).