7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione

C16H10F3N3O4S — CID 178179575

IUPAC7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione
SMILESCS(=O)(=O)C1=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2cncnc2C1=O
InChIInChI=1S/C16H10F3N3O4S/c1-27(25,26)15-12(13(23)10-6-20-7-21-11(10)14(15)24)22-9-4-2-3-8(5-9)16(17,18)19/h2-7,22H,1H3
InChIKeyVURHHSPNOJBOIU-UHFFFAOYSA-N
MW397.33 g/mol
LogP2.24
Rot. Bonds3

About 7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione

7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione (PubChem CID 178179575) has the molecular formula C16H10F3N3O4S and a molecular weight of 397.33 g/mol. Its IUPAC name is 7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione.

Molecular Properties

Compound Name7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione
PubChem CID178179575
Molecular FormulaC16H10F3N3O4S
Molecular Weight397.33 g/mol
Exact Mass397.03
IUPAC Name7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione
SMILESCS(=O)(=O)C1=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2cncnc2C1=O
InChIInChI=1S/C16H10F3N3O4S/c1-27(25,26)15-12(13(23)10-6-20-7-21-11(10)14(15)24)22-9-4-2-3-8(5-9)16(17,18)19/h2-7,22H,1H3
InChIKeyVURHHSPNOJBOIU-UHFFFAOYSA-N
XLogP2.24
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione
CID 178179685
2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 1380393
2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 4545636
6-(3-fluoroanilino)quinazoline-5,8-dione
CID 11076465
[5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine
CID 23459944
pyrimido[4,5-g]quinazoline-5,10-dione
CID 151510286
3-N-propyl-5-N-[3-(trifluoromethyl)phenyl]pyridine-3,5-diamine
CID 104532313
N-[6-[3-(trifluoromethyl)anilino]-3-pyridinyl]propane-1-sulfonamide
CID 113020236
N-[6-[3-(trifluoromethyl)anilino]pyridazin-3-yl]propane-1-sulfonamide
CID 113048992
2-N,4-N-bis[3-(trifluoromethyl)phenyl]pyridine-2,4-diamine
CID 11696916
2,2-dimethyl-N-[6-[3-(trifluoromethyl)anilino]-3-pyridinyl]propanamide
CID 110178309
2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 3887932

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione?
The IUPAC name of 7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione (CID 178179575) is 7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione.
What is the SMILES notation for 7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione?
The canonical SMILES for 7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione is CS(=O)(=O)C1=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2cncnc2C1=O.
What is the InChIKey of 7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione?
The InChIKey is VURHHSPNOJBOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O4S/c1-27(25,26)15-12(13(23)10-6-20-7-21-11(10)14(15)24)22-9-4-2-3-8(5-9)16(17,18)19/h2-7,22H,1H3.
What are the key properties of 7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione?
7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione has a molecular weight of 397.33 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione is sourced from PubChem (CID 178179575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).