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

C10H9F3N4O4S — CID 11964604

IUPACN-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(N)cc2c1=O
InChIInChI=1S/C10H9F3N4O4S/c1-22(20,21)16-17-8(18)4-2-6(14)5(10(11,12)13)3-7(4)15-9(17)19/h2-3,16H,14H2,1H3,(H,15,19)
InChIKeyUPDMSJMOVHJBAA-UHFFFAOYSA-N
MW338.27 g/mol
LogP-0.21
Rot. Bonds2

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

N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11964604) has the molecular formula C10H9F3N4O4S and a molecular weight of 338.27 g/mol. Its IUPAC name is N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11964604
Molecular FormulaC10H9F3N4O4S
Molecular Weight338.27 g/mol
Exact Mass338.03
IUPAC NameN-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(N)cc2c1=O
InChIInChI=1S/C10H9F3N4O4S/c1-22(20,21)16-17-8(18)4-2-6(14)5(10(11,12)13)3-7(4)15-9(17)19/h2-3,16H,14H2,1H3,(H,15,19)
InChIKeyUPDMSJMOVHJBAA-UHFFFAOYSA-N
XLogP-0.21
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 11964604) is N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(N)cc2c1=O.
What is the InChIKey of N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is UPDMSJMOVHJBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O4S/c1-22(20,21)16-17-8(18)4-2-6(14)5(10(11,12)13)3-7(4)15-9(17)19/h2-3,16H,14H2,1H3,(H,15,19).
What are the key properties of N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 338.27 g/mol, XLogP of -0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11964604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).