4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide

C22H19F2N5O5S — CID 123844133

IUPAC4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(OC(F)F)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C22H19F2N5O5S/c1-32-20-16(10-27-22(29-20)33-2)12-6-7-15-17(8-12)26-11-18(35(25,30)31)19(15)28-13-4-3-5-14(9-13)34-21(23)24/h3-11,21H,1-2H3,(H,26,28)(H2,25,30,31)
InChIKeyOGKRDOMGGRCPBH-UHFFFAOYSA-N
MW503.49 g/mol
LogP3.70
Rot. Bonds8

About 4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide

4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide (PubChem CID 123844133) has the molecular formula C22H19F2N5O5S and a molecular weight of 503.49 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide
PubChem CID123844133
Molecular FormulaC22H19F2N5O5S
Molecular Weight503.49 g/mol
Exact Mass503.11
IUPAC Name4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(OC(F)F)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C22H19F2N5O5S/c1-32-20-16(10-27-22(29-20)33-2)12-6-7-15-17(8-12)26-11-18(35(25,30)31)19(15)28-13-4-3-5-14(9-13)34-21(23)24/h3-11,21H,1-2H3,(H,26,28)(H2,25,30,31)
InChIKeyOGKRDOMGGRCPBH-UHFFFAOYSA-N
XLogP3.70
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide?
The IUPAC name of 4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide (CID 123844133) is 4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide.
What is the SMILES notation for 4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide?
The canonical SMILES for 4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide is COc1ncc(-c2ccc3c(Nc4cccc(OC(F)F)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1.
What is the InChIKey of 4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide?
The InChIKey is OGKRDOMGGRCPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O5S/c1-32-20-16(10-27-22(29-20)33-2)12-6-7-15-17(8-12)26-11-18(35(25,30)31)19(15)28-13-4-3-5-14(9-13)34-21(23)24/h3-11,21H,1-2H3,(H,26,28)(H2,25,30,31).
What are the key properties of 4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide?
4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide has a molecular weight of 503.49 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide is sourced from PubChem (CID 123844133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).