1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea

C23H17F3N4O3S — CID 73346376

IUPAC1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea
SMILESO=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C23H17F3N4O3S/c24-23(25,26)15-6-11-19-20(12-13-27-21(19)14-15)28-17-7-9-18(10-8-17)34(32,33)30-22(31)29-16-4-2-1-3-5-16/h1-14H,(H,27,28)(H2,29,30,31)
InChIKeyCBKRWLFLNYSBGD-UHFFFAOYSA-N
MW486.48 g/mol
LogP5.51
Rot. Bonds5

About 1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea

1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea (PubChem CID 73346376) has the molecular formula C23H17F3N4O3S and a molecular weight of 486.48 g/mol. Its IUPAC name is 1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea
PubChem CID73346376
Molecular FormulaC23H17F3N4O3S
Molecular Weight486.48 g/mol
Exact Mass486.10
IUPAC Name1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea
SMILESO=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C23H17F3N4O3S/c24-23(25,26)15-6-11-19-20(12-13-27-21(19)14-15)28-17-7-9-18(10-8-17)34(32,33)30-22(31)29-16-4-2-1-3-5-16/h1-14H,(H,27,28)(H2,29,30,31)
InChIKeyCBKRWLFLNYSBGD-UHFFFAOYSA-N
XLogP5.51
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea?
The IUPAC name of 1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea (CID 73346376) is 1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea.
What is the SMILES notation for 1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea?
The canonical SMILES for 1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea is O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1.
What is the InChIKey of 1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea?
The InChIKey is CBKRWLFLNYSBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3S/c24-23(25,26)15-6-11-19-20(12-13-27-21(19)14-15)28-17-7-9-18(10-8-17)34(32,33)30-22(31)29-16-4-2-1-3-5-16/h1-14H,(H,27,28)(H2,29,30,31).
What are the key properties of 1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea?
1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea has a molecular weight of 486.48 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]sulfonylurea is sourced from PubChem (CID 73346376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).