3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide

C21H21N3O6S — CID 121398413

IUPAC3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1c(=O)n(CC(=O)c2ccc(O)cc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C21H21N3O6S/c1-21(9-10-21)22-31(29,30)15-7-8-17-16(11-15)19(27)24(20(28)23(17)2)12-18(26)13-3-5-14(25)6-4-13/h3-8,11,22,25H,9-10,12H2,1-2H3
InChIKeyFFVWHXLGTPEMKO-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.12
Rot. Bonds6

About 3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide

3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398413) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID121398413
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1c(=O)n(CC(=O)c2ccc(O)cc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C21H21N3O6S/c1-21(9-10-21)22-31(29,30)15-7-8-17-16(11-15)19(27)24(20(28)23(17)2)12-18(26)13-3-5-14(25)6-4-13/h3-8,11,22,25H,9-10,12H2,1-2H3
InChIKeyFFVWHXLGTPEMKO-UHFFFAOYSA-N
XLogP1.12
TPSA127.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-N-(1-methylcyclopropyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398085
1-methyl-N-(1-methylcyclopropyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398699
3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398247
1-methyl-N-(1-methylcyclopropyl)-3-[(1-methylimidazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398716
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398173
1-methyl-N-(1-methylcyclopropyl)-3-[(3-methylimidazolidin-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134183410
1-methyl-N-(1-methylcyclopropyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134169692
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methyl-3-pyridinyl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121404626
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398113
N-methyl-5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 134169686
1-benzyl-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398822
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(1-propan-2-ylpyrazol-4-yl)methyl]quinazoline-6-sulfonamide
CID 121398316

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of 3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (CID 121398413) is 3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for 3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for 3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide is Cn1c(=O)n(CC(=O)c2ccc(O)cc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21.
What is the InChIKey of 3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is FFVWHXLGTPEMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-21(9-10-21)22-31(29,30)15-7-8-17-16(11-15)19(27)24(20(28)23(17)2)12-18(26)13-3-5-14(25)6-4-13/h3-8,11,22,25H,9-10,12H2,1-2H3.
What are the key properties of 3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 443.48 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).