2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide

C20H21FN4O4S — CID 56575896

IUPAC2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCOc1ccc(Nc2nccc(Oc3ccc(F)cc3)n2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H21FN4O4S/c1-4-28-17-10-7-15(13-18(17)30(26,27)25(2)3)23-20-22-12-11-19(24-20)29-16-8-5-14(21)6-9-16/h5-13H,4H2,1-3H3,(H,22,23,24)
InChIKeyCKFAVFAFQPLNSI-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.80
Rot. Bonds8

About 2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide

2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 56575896) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID56575896
Molecular FormulaC20H21FN4O4S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Name2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCOc1ccc(Nc2nccc(Oc3ccc(F)cc3)n2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H21FN4O4S/c1-4-28-17-10-7-15(13-18(17)30(26,27)25(2)3)23-20-22-12-11-19(24-20)29-16-8-5-14(21)6-9-16/h5-13H,4H2,1-3H3,(H,22,23,24)
InChIKeyCKFAVFAFQPLNSI-UHFFFAOYSA-N
XLogP3.80
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 56575896) is 2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide is CCOc1ccc(Nc2nccc(Oc3ccc(F)cc3)n2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is CKFAVFAFQPLNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c1-4-28-17-10-7-15(13-18(17)30(26,27)25(2)3)23-20-22-12-11-19(24-20)29-16-8-5-14(21)6-9-16/h5-13H,4H2,1-3H3,(H,22,23,24).
What are the key properties of 2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 432.48 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 56575896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).