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

C15H18F3N3O5S — CID 67390050

IUPACN-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCCCC(CO)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C15H18F3N3O5S/c1-3-4-8(7-22)9-5-10-12(6-11(9)15(16,17)18)19-14(24)21(13(10)23)20-27(2,25)26/h5-6,8,20,22H,3-4,7H2,1-2H3,(H,19,24)
InChIKeySJYOYADREQRLKI-UHFFFAOYSA-N
MW409.39 g/mol
LogP1.09
Rot. Bonds6

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

N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 67390050) has the molecular formula C15H18F3N3O5S and a molecular weight of 409.39 g/mol. Its IUPAC name is N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID67390050
Molecular FormulaC15H18F3N3O5S
Molecular Weight409.39 g/mol
Exact Mass409.09
IUPAC NameN-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCCCC(CO)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C15H18F3N3O5S/c1-3-4-8(7-22)9-5-10-12(6-11(9)15(16,17)18)19-14(24)21(13(10)23)20-27(2,25)26/h5-6,8,20,22H,3-4,7H2,1-2H3,(H,19,24)
InChIKeySJYOYADREQRLKI-UHFFFAOYSA-N
XLogP1.09
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 67390050) is N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is CCCC(CO)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is SJYOYADREQRLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O5S/c1-3-4-8(7-22)9-5-10-12(6-11(9)15(16,17)18)19-14(24)21(13(10)23)20-27(2,25)26/h5-6,8,20,22H,3-4,7H2,1-2H3,(H,19,24).
What are the key properties of N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 409.39 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 67390050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).