2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

C18H14ClFN6O3S — CID 15605407

IUPAC2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESN#CCOc1ccc(Nc2nc(Nc3ccc(Cl)c(S(N)(=O)=O)c3)ncc2F)cc1
InChIInChI=1S/C18H14ClFN6O3S/c19-14-6-3-12(9-16(14)30(22,27)28)25-18-23-10-15(20)17(26-18)24-11-1-4-13(5-2-11)29-8-7-21/h1-6,9-10H,8H2,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyPOAXHDRNRDHSHQ-UHFFFAOYSA-N
MW448.87 g/mol
LogP3.31
Rot. Bonds7

About 2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 15605407) has the molecular formula C18H14ClFN6O3S and a molecular weight of 448.87 g/mol. Its IUPAC name is 2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID15605407
Molecular FormulaC18H14ClFN6O3S
Molecular Weight448.87 g/mol
Exact Mass448.05
IUPAC Name2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESN#CCOc1ccc(Nc2nc(Nc3ccc(Cl)c(S(N)(=O)=O)c3)ncc2F)cc1
InChIInChI=1S/C18H14ClFN6O3S/c19-14-6-3-12(9-16(14)30(22,27)28)25-18-23-10-15(20)17(26-18)24-11-1-4-13(5-2-11)29-8-7-21/h1-6,9-10H,8H2,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyPOAXHDRNRDHSHQ-UHFFFAOYSA-N
XLogP3.31
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 15605407) is 2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is N#CCOc1ccc(Nc2nc(Nc3ccc(Cl)c(S(N)(=O)=O)c3)ncc2F)cc1.
What is the InChIKey of 2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is POAXHDRNRDHSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O3S/c19-14-6-3-12(9-16(14)30(22,27)28)25-18-23-10-15(20)17(26-18)24-11-1-4-13(5-2-11)29-8-7-21/h1-6,9-10H,8H2,(H2,22,27,28)(H2,23,24,25,26).
What are the key properties of 2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 448.87 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 15605407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).