N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide

C17H20F3N3O6S — CID 123487975

IUPACN-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide
SMILESCCCC(=O)CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(C(O)CC)cc2c1=O
InChIInChI=1S/C17H20F3N3O6S/c1-3-5-9(24)8-30(28,29)22-23-15(26)11-6-10(14(25)4-2)12(17(18,19)20)7-13(11)21-16(23)27/h6-7,14,22,25H,3-5,8H2,1-2H3,(H,21,27)
InChIKeyDDQUPDRXQMITMI-UHFFFAOYSA-N
MW451.42 g/mol
LogP1.39
Rot. Bonds8

About N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide

N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide (PubChem CID 123487975) has the molecular formula C17H20F3N3O6S and a molecular weight of 451.42 g/mol. Its IUPAC name is N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide.

Molecular Properties

Compound NameN-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide
PubChem CID123487975
Molecular FormulaC17H20F3N3O6S
Molecular Weight451.42 g/mol
Exact Mass451.10
IUPAC NameN-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide
SMILESCCCC(=O)CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(C(O)CC)cc2c1=O
InChIInChI=1S/C17H20F3N3O6S/c1-3-5-9(24)8-30(28,29)22-23-15(26)11-6-10(14(25)4-2)12(17(18,19)20)7-13(11)21-16(23)27/h6-7,14,22,25H,3-5,8H2,1-2H3,(H,21,27)
InChIKeyDDQUPDRXQMITMI-UHFFFAOYSA-N
XLogP1.39
TPSA138.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide?
The IUPAC name of N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide (CID 123487975) is N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide.
What is the SMILES notation for N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide?
The canonical SMILES for N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide is CCCC(=O)CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(C(O)CC)cc2c1=O.
What is the InChIKey of N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide?
The InChIKey is DDQUPDRXQMITMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O6S/c1-3-5-9(24)8-30(28,29)22-23-15(26)11-6-10(14(25)4-2)12(17(18,19)20)7-13(11)21-16(23)27/h6-7,14,22,25H,3-5,8H2,1-2H3,(H,21,27).
What are the key properties of N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide?
N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide has a molecular weight of 451.42 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide is sourced from PubChem (CID 123487975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).