N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

C14H12F3N5O5S — CID 11697424

IUPACN-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-n3cnc(CO)c3)cc2c1=O
InChIInChI=1S/C14H12F3N5O5S/c1-28(26,27)20-22-12(24)8-2-11(21-4-7(5-23)18-6-21)9(14(15,16)17)3-10(8)19-13(22)25/h2-4,6,20,23H,5H2,1H3,(H,19,25)
InChIKeyAOWWRUZVFNOROF-UHFFFAOYSA-N
MW419.34 g/mol
LogP-0.11
Rot. Bonds4

About N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11697424) has the molecular formula C14H12F3N5O5S and a molecular weight of 419.34 g/mol. Its IUPAC name is N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11697424
Molecular FormulaC14H12F3N5O5S
Molecular Weight419.34 g/mol
Exact Mass419.05
IUPAC NameN-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-n3cnc(CO)c3)cc2c1=O
InChIInChI=1S/C14H12F3N5O5S/c1-28(26,27)20-22-12(24)8-2-11(21-4-7(5-23)18-6-21)9(14(15,16)17)3-10(8)19-13(22)25/h2-4,6,20,23H,5H2,1H3,(H,19,25)
InChIKeyAOWWRUZVFNOROF-UHFFFAOYSA-N
XLogP-0.11
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 11697424) is N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-n3cnc(CO)c3)cc2c1=O.
What is the InChIKey of N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is AOWWRUZVFNOROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O5S/c1-28(26,27)20-22-12(24)8-2-11(21-4-7(5-23)18-6-21)9(14(15,16)17)3-10(8)19-13(22)25/h2-4,6,20,23H,5H2,1H3,(H,19,25).
What are the key properties of N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 419.34 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11697424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).