N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide

C12H12F3N3O2S — CID 5330903

IUPACN-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C12H12F3N3O2S/c1-7(2)21(19,20)18-10-8-5-3-4-6-9(8)16-11(17-10)12(13,14)15/h3-7H,1-2H3,(H,16,17,18)
InChIKeyMNPYHSXNBDXCIY-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.80
Rot. Bonds3

About N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide

N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide (PubChem CID 5330903) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide
PubChem CID5330903
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC NameN-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C12H12F3N3O2S/c1-7(2)21(19,20)18-10-8-5-3-4-6-9(8)16-11(17-10)12(13,14)15/h3-7H,1-2H3,(H,16,17,18)
InChIKeyMNPYHSXNBDXCIY-UHFFFAOYSA-N
XLogP2.80
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide?
The IUPAC name of N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide (CID 5330903) is N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide?
The canonical SMILES for N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide?
The InChIKey is MNPYHSXNBDXCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-7(2)21(19,20)18-10-8-5-3-4-6-9(8)16-11(17-10)12(13,14)15/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide?
N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide has a molecular weight of 319.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide is sourced from PubChem (CID 5330903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).