N-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

C13H15F3N4O5S — CID 11538495

IUPACN-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCN(CCO)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C13H15F3N4O5S/c1-19(3-4-21)10-5-7-9(6-8(10)13(14,15)16)17-12(23)20(11(7)22)18-26(2,24)25/h5-6,18,21H,3-4H2,1-2H3,(H,17,23)
InChIKeyCZTROJXJPKBJSB-UHFFFAOYSA-N
MW396.35 g/mol
LogP-0.36
Rot. Bonds5

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

N-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11538495) has the molecular formula C13H15F3N4O5S and a molecular weight of 396.35 g/mol. Its IUPAC name is N-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11538495
Molecular FormulaC13H15F3N4O5S
Molecular Weight396.35 g/mol
Exact Mass396.07
IUPAC NameN-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCN(CCO)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C13H15F3N4O5S/c1-19(3-4-21)10-5-7-9(6-8(10)13(14,15)16)17-12(23)20(11(7)22)18-26(2,24)25/h5-6,18,21H,3-4H2,1-2H3,(H,17,23)
InChIKeyCZTROJXJPKBJSB-UHFFFAOYSA-N
XLogP-0.36
TPSA124.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 11538495) is N-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is CN(CCO)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of N-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is CZTROJXJPKBJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O5S/c1-19(3-4-21)10-5-7-9(6-8(10)13(14,15)16)17-12(23)20(11(7)22)18-26(2,24)25/h5-6,18,21H,3-4H2,1-2H3,(H,17,23).
What are the key properties of N-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 396.35 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-hydroxyethyl(methyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11538495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).