methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

C36H29ClF6N6O8S — CID 158549123

IUPACmethyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCOC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1NC(=O)Oc1ccc(Cl)cc1.Cn1cccc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C21H16ClF3N2O4.C15H13F3N4O4S/c1-27-9-3-4-18(27)14-10-15(19(28)30-2)17(11-16(14)21(23,24)25)26-20(29)31-13-7-5-12(22)6-8-13;1-21-5-3-4-12(21)8-6-9-11(7-10(8)15(16,17)18)19-14(24)22(13(9)23)20-27(2,25)26/h3-11H,1-2H3,(H,26,29);3-7,20H,1-2H3,(H,19,24)
InChIKeyHPMMAPSEBBQTRZ-UHFFFAOYSA-N
MW855.17 g/mol
LogP6.98
Rot. Bonds7

About methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 158549123) has the molecular formula C36H29ClF6N6O8S and a molecular weight of 855.17 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID158549123
Molecular FormulaC36H29ClF6N6O8S
Molecular Weight855.17 g/mol
Exact Mass854.14
IUPAC Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCOC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1NC(=O)Oc1ccc(Cl)cc1.Cn1cccc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C21H16ClF3N2O4.C15H13F3N4O4S/c1-27-9-3-4-18(27)14-10-15(19(28)30-2)17(11-16(14)21(23,24)25)26-20(29)31-13-7-5-12(22)6-8-13;1-21-5-3-4-12(21)8-6-9-11(7-10(8)15(16,17)18)19-14(24)22(13(9)23)20-27(2,25)26/h3-11H,1-2H3,(H,26,29);3-7,20H,1-2H3,(H,19,24)
InChIKeyHPMMAPSEBBQTRZ-UHFFFAOYSA-N
XLogP6.98
TPSA175.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.17
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 158549123) is methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is COC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1NC(=O)Oc1ccc(Cl)cc1.Cn1cccc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is HPMMAPSEBBQTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4.C15H13F3N4O4S/c1-27-9-3-4-18(27)14-10-15(19(28)30-2)17(11-16(14)21(23,24)25)26-20(29)31-13-7-5-12(22)6-8-13;1-21-5-3-4-12(21)8-6-9-11(7-10(8)15(16,17)18)19-14(24)22(13(9)23)20-27(2,25)26/h3-11H,1-2H3,(H,26,29);3-7,20H,1-2H3,(H,19,24).
What are the key properties of methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 855.17 g/mol, XLogP of 6.98, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;N-[6-(1-methylpyrrol-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 158549123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).