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

C12H13F3N4O5S — CID 11717883

IUPACN-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(NCCO)cc2c1=O
InChIInChI=1S/C12H13F3N4O5S/c1-25(23,24)18-19-10(21)6-4-9(16-2-3-20)7(12(13,14)15)5-8(6)17-11(19)22/h4-5,16,18,20H,2-3H2,1H3,(H,17,22)
InChIKeyXOGCLOWOCIBBPX-UHFFFAOYSA-N
MW382.32 g/mol
LogP-0.38
Rot. Bonds5

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

N-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11717883) has the molecular formula C12H13F3N4O5S and a molecular weight of 382.32 g/mol. Its IUPAC name is N-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11717883
Molecular FormulaC12H13F3N4O5S
Molecular Weight382.32 g/mol
Exact Mass382.06
IUPAC NameN-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(NCCO)cc2c1=O
InChIInChI=1S/C12H13F3N4O5S/c1-25(23,24)18-19-10(21)6-4-9(16-2-3-20)7(12(13,14)15)5-8(6)17-11(19)22/h4-5,16,18,20H,2-3H2,1H3,(H,17,22)
InChIKeyXOGCLOWOCIBBPX-UHFFFAOYSA-N
XLogP-0.38
TPSA133.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 11717883) is N-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(NCCO)cc2c1=O.
What is the InChIKey of N-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is XOGCLOWOCIBBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O5S/c1-25(23,24)18-19-10(21)6-4-9(16-2-3-20)7(12(13,14)15)5-8(6)17-11(19)22/h4-5,16,18,20H,2-3H2,1H3,(H,17,22).
What are the key properties of N-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 382.32 g/mol, XLogP of -0.38, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-hydroxyethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11717883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).