N-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide

C13H13F3N4O5S — CID 11610897

IUPACN-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O5S/c1-6(21)19(2)10-4-7-9(5-8(10)13(14,15)16)17-12(23)20(11(7)22)18-26(3,24)25/h4-5,18H,1-3H3,(H,17,23)
InChIKeyRKUJWHDRDBVJIQ-UHFFFAOYSA-N
MW394.33 g/mol
LogP0.19
Rot. Bonds3

About N-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide

N-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide (PubChem CID 11610897) has the molecular formula C13H13F3N4O5S and a molecular weight of 394.33 g/mol. Its IUPAC name is N-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide
PubChem CID11610897
Molecular FormulaC13H13F3N4O5S
Molecular Weight394.33 g/mol
Exact Mass394.06
IUPAC NameN-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O5S/c1-6(21)19(2)10-4-7-9(5-8(10)13(14,15)16)17-12(23)20(11(7)22)18-26(3,24)25/h4-5,18H,1-3H3,(H,17,23)
InChIKeyRKUJWHDRDBVJIQ-UHFFFAOYSA-N
XLogP0.19
TPSA121.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide?
The IUPAC name of N-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide (CID 11610897) is N-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide.
What is the SMILES notation for N-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide?
The canonical SMILES for N-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide is CC(=O)N(C)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of N-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide?
The InChIKey is RKUJWHDRDBVJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O5S/c1-6(21)19(2)10-4-7-9(5-8(10)13(14,15)16)17-12(23)20(11(7)22)18-26(3,24)25/h4-5,18H,1-3H3,(H,17,23).
What are the key properties of N-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide?
N-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide has a molecular weight of 394.33 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]-N-methylacetamide is sourced from PubChem (CID 11610897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).