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

C19H16FN5O3S — CID 23648652

IUPAC4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC#CCOc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1
InChIInChI=1S/C19H16FN5O3S/c1-2-11-28-15-7-3-13(4-8-15)23-18-17(20)12-22-19(25-18)24-14-5-9-16(10-6-14)29(21,26)27/h1,3-10,12H,11H2,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyKVIMYDQIRZDVQL-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.76
Rot. Bonds7

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

4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 23648652) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID23648652
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Name4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC#CCOc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1
InChIInChI=1S/C19H16FN5O3S/c1-2-11-28-15-7-3-13(4-8-15)23-18-17(20)12-22-19(25-18)24-14-5-9-16(10-6-14)29(21,26)27/h1,3-10,12H,11H2,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyKVIMYDQIRZDVQL-UHFFFAOYSA-N
XLogP2.76
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide (CID 23648652) is 4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide is C#CCOc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1.
What is the InChIKey of 4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is KVIMYDQIRZDVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c1-2-11-28-15-7-3-13(4-8-15)23-18-17(20)12-22-19(25-18)24-14-5-9-16(10-6-14)29(21,26)27/h1,3-10,12H,11H2,(H2,21,26,27)(H2,22,23,24,25).
What are the key properties of 4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 413.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 23648652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).