3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C19H17FN6O4S2 — CID 23648558

IUPAC3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1
InChIInChI=1S/C19H17FN6O4S2/c1-2-10-23-32(29,30)15-8-6-13(7-9-15)24-18-17(20)12-22-19(26-18)25-14-4-3-5-16(11-14)31(21,27)28/h1,3-9,11-12,23H,10H2,(H2,21,27,28)(H2,22,24,25,26)
InChIKeyGXTARBLKECVXBE-UHFFFAOYSA-N
MW476.52 g/mol
LogP1.66
Rot. Bonds8

About 3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 23648558) has the molecular formula C19H17FN6O4S2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID23648558
Molecular FormulaC19H17FN6O4S2
Molecular Weight476.52 g/mol
Exact Mass476.07
IUPAC Name3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1
InChIInChI=1S/C19H17FN6O4S2/c1-2-10-23-32(29,30)15-8-6-13(7-9-15)24-18-17(20)12-22-19(26-18)25-14-4-3-5-16(11-14)31(21,27)28/h1,3-9,11-12,23H,10H2,(H2,21,27,28)(H2,22,24,25,26)
InChIKeyGXTARBLKECVXBE-UHFFFAOYSA-N
XLogP1.66
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 23648558) is 3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is C#CCNS(=O)(=O)c1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1.
What is the InChIKey of 3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is GXTARBLKECVXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O4S2/c1-2-10-23-32(29,30)15-8-6-13(7-9-15)24-18-17(20)12-22-19(26-18)25-14-4-3-5-16(11-14)31(21,27)28/h1,3-9,11-12,23H,10H2,(H2,21,27,28)(H2,22,24,25,26).
What are the key properties of 3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 476.52 g/mol, XLogP of 1.66, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 23648558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).