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

C16H15F3N4O4S — CID 11965698

IUPACN-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCc1cccn1Cc1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C16H15F3N4O4S/c1-9-4-3-5-22(9)8-10-6-11-13(7-12(10)16(17,18)19)20-15(25)23(14(11)24)21-28(2,26)27/h3-7,21H,8H2,1-2H3,(H,20,25)
InChIKeyKORSZXDOXLRVRN-UHFFFAOYSA-N
MW416.38 g/mol
LogP1.37
Rot. Bonds4

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

N-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11965698) has the molecular formula C16H15F3N4O4S and a molecular weight of 416.38 g/mol. Its IUPAC name is N-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11965698
Molecular FormulaC16H15F3N4O4S
Molecular Weight416.38 g/mol
Exact Mass416.08
IUPAC NameN-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCc1cccn1Cc1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C16H15F3N4O4S/c1-9-4-3-5-22(9)8-10-6-11-13(7-12(10)16(17,18)19)20-15(25)23(14(11)24)21-28(2,26)27/h3-7,21H,8H2,1-2H3,(H,20,25)
InChIKeyKORSZXDOXLRVRN-UHFFFAOYSA-N
XLogP1.37
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 11965698) is N-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is Cc1cccn1Cc1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of N-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is KORSZXDOXLRVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4S/c1-9-4-3-5-22(9)8-10-6-11-13(7-12(10)16(17,18)19)20-15(25)23(14(11)24)21-28(2,26)27/h3-7,21H,8H2,1-2H3,(H,20,25).
What are the key properties of N-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 416.38 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2-methylpyrrol-1-yl)methyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11965698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).