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

C19H15ClFN5O3S — CID 23648938

IUPAC2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC#CCOc1ccc(Nc2nc(Nc3ccc(Cl)c(S(N)(=O)=O)c3)ncc2F)cc1
InChIInChI=1S/C19H15ClFN5O3S/c1-2-9-29-14-6-3-12(4-7-14)24-18-16(21)11-23-19(26-18)25-13-5-8-15(20)17(10-13)30(22,27)28/h1,3-8,10-11H,9H2,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyGYCVJOCKRDCMIR-UHFFFAOYSA-N
MW447.88 g/mol
LogP3.42
Rot. Bonds7

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

2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 23648938) has the molecular formula C19H15ClFN5O3S and a molecular weight of 447.88 g/mol. Its IUPAC name is 2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID23648938
Molecular FormulaC19H15ClFN5O3S
Molecular Weight447.88 g/mol
Exact Mass447.06
IUPAC Name2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC#CCOc1ccc(Nc2nc(Nc3ccc(Cl)c(S(N)(=O)=O)c3)ncc2F)cc1
InChIInChI=1S/C19H15ClFN5O3S/c1-2-9-29-14-6-3-12(4-7-14)24-18-16(21)11-23-19(26-18)25-13-5-8-15(20)17(10-13)30(22,27)28/h1,3-8,10-11H,9H2,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyGYCVJOCKRDCMIR-UHFFFAOYSA-N
XLogP3.42
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.42
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 2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide (CID 23648938) is 2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide is C#CCOc1ccc(Nc2nc(Nc3ccc(Cl)c(S(N)(=O)=O)c3)ncc2F)cc1.
What is the InChIKey of 2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is GYCVJOCKRDCMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O3S/c1-2-9-29-14-6-3-12(4-7-14)24-18-16(21)11-23-19(26-18)25-13-5-8-15(20)17(10-13)30(22,27)28/h1,3-8,10-11H,9H2,(H2,22,27,28)(H2,23,24,25,26).
What are the key properties of 2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 447.88 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 23648938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).