N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate

C32H28F6N8O11S2 — CID 158675851

IUPACN-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate
SMILESCC(=O)OCc1ccn(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)c1.CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CO)c3)cc2c1=O
InChIInChI=1S/C17H15F3N4O6S.C15H13F3N4O5S/c1-9(25)30-8-10-3-4-23(7-10)14-5-11-13(6-12(14)17(18,19)20)21-16(27)24(15(11)26)22-31(2,28)29;1-28(26,27)20-22-13(24)9-4-12(21-3-2-8(6-21)7-23)10(15(16,17)18)5-11(9)19-14(22)25/h3-7,22H,8H2,1-2H3,(H,21,27);2-6,20,23H,7H2,1H3,(H,19,25)
InChIKeyIEMWNLXIIVFDPO-UHFFFAOYSA-N
MW878.74 g/mol
LogP1.56
Rot. Bonds9

About N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate

N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate (PubChem CID 158675851) has the molecular formula C32H28F6N8O11S2 and a molecular weight of 878.74 g/mol. Its IUPAC name is N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate.

Molecular Properties

Compound NameN-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate
PubChem CID158675851
Molecular FormulaC32H28F6N8O11S2
Molecular Weight878.74 g/mol
Exact Mass878.12
IUPAC NameN-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate
SMILESCC(=O)OCc1ccn(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)c1.CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CO)c3)cc2c1=O
InChIInChI=1S/C17H15F3N4O6S.C15H13F3N4O5S/c1-9(25)30-8-10-3-4-23(7-10)14-5-11-13(6-12(14)17(18,19)20)21-16(27)24(15(11)26)22-31(2,28)29;1-28(26,27)20-22-13(24)9-4-12(21-3-2-8(6-21)7-23)10(15(16,17)18)5-11(9)19-14(22)25/h3-7,22H,8H2,1-2H3,(H,21,27);2-6,20,23H,7H2,1H3,(H,19,25)
InChIKeyIEMWNLXIIVFDPO-UHFFFAOYSA-N
XLogP1.56
TPSA258.45 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.74
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate?
The IUPAC name of N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate (CID 158675851) is N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate.
What is the SMILES notation for N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate?
The canonical SMILES for N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate is CC(=O)OCc1ccn(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)c1.CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CO)c3)cc2c1=O.
What is the InChIKey of N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate?
The InChIKey is IEMWNLXIIVFDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O6S.C15H13F3N4O5S/c1-9(25)30-8-10-3-4-23(7-10)14-5-11-13(6-12(14)17(18,19)20)21-16(27)24(15(11)26)22-31(2,28)29;1-28(26,27)20-22-13(24)9-4-12(21-3-2-8(6-21)7-23)10(15(16,17)18)5-11(9)19-14(22)25/h3-7,22H,8H2,1-2H3,(H,21,27);2-6,20,23H,7H2,1H3,(H,19,25).
What are the key properties of N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate?
N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate has a molecular weight of 878.74 g/mol, XLogP of 1.56, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate is sourced from PubChem (CID 158675851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).