methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide

C38H41ClN8O8S — CID 158382325

IUPACmethyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide
SMILESCC(C)c1cc2[nH]c(=O)n(NS(C)(=O)=O)c(=O)c2cc1-c1ccnn1C.COC(=O)c1cc(-c2ccnn2C)c(C(C)C)cc1NC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O4.C16H19N5O4S/c1-13(2)16-12-19(25-22(28)30-15-7-5-14(23)6-8-15)18(21(27)29-4)11-17(16)20-9-10-24-26(20)3;1-9(2)10-8-13-12(7-11(10)14-5-6-17-20(14)3)15(22)21(16(23)18-13)19-26(4,24)25/h5-13H,1-4H3,(H,25,28);5-9,19H,1-4H3,(H,18,23)
InChIKeyGVYHFHSFBRVNGF-UHFFFAOYSA-N
MW805.31 g/mol
LogP5.98
Rot. Bonds9

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

methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 158382325) has the molecular formula C38H41ClN8O8S and a molecular weight of 805.31 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID158382325
Molecular FormulaC38H41ClN8O8S
Molecular Weight805.31 g/mol
Exact Mass804.25
IUPAC Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide
SMILESCC(C)c1cc2[nH]c(=O)n(NS(C)(=O)=O)c(=O)c2cc1-c1ccnn1C.COC(=O)c1cc(-c2ccnn2C)c(C(C)C)cc1NC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O4.C16H19N5O4S/c1-13(2)16-12-19(25-22(28)30-15-7-5-14(23)6-8-15)18(21(27)29-4)11-17(16)20-9-10-24-26(20)3;1-9(2)10-8-13-12(7-11(10)14-5-6-17-20(14)3)15(22)21(16(23)18-13)19-26(4,24)25/h5-13H,1-4H3,(H,25,28);5-9,19H,1-4H3,(H,18,23)
InChIKeyGVYHFHSFBRVNGF-UHFFFAOYSA-N
XLogP5.98
TPSA201.30 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.31
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-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-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide (CID 158382325) is methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide is CC(C)c1cc2[nH]c(=O)n(NS(C)(=O)=O)c(=O)c2cc1-c1ccnn1C.COC(=O)c1cc(-c2ccnn2C)c(C(C)C)cc1NC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is GVYHFHSFBRVNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4.C16H19N5O4S/c1-13(2)16-12-19(25-22(28)30-15-7-5-14(23)6-8-15)18(21(27)29-4)11-17(16)20-9-10-24-26(20)3;1-9(2)10-8-13-12(7-11(10)14-5-6-17-20(14)3)15(22)21(16(23)18-13)19-26(4,24)25/h5-13H,1-4H3,(H,25,28);5-9,19H,1-4H3,(H,18,23).
What are the key properties of methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide?
methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 805.31 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 158382325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).