(2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one

C19H25N3O4S — CID 135444686

IUPAC(2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@H]1C(C)C
InChIInChI=1S/C19H25N3O4S/c1-11(2)9-10-22-16(12(3)4)17(23)15(19(22)24)18-20-13-7-5-6-8-14(13)27(25,26)21-18/h5-8,11-12,16,23H,9-10H2,1-4H3,(H,20,21)/t16-/m1/s1
InChIKeyVDAJVMRNGOTJEB-MRXNPFEDSA-N
MW391.49 g/mol
LogP2.92
Rot. Bonds5

About (2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one

(2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one (PubChem CID 135444686) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one
PubChem CID135444686
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@H]1C(C)C
InChIInChI=1S/C19H25N3O4S/c1-11(2)9-10-22-16(12(3)4)17(23)15(19(22)24)18-20-13-7-5-6-8-14(13)27(25,26)21-18/h5-8,11-12,16,23H,9-10H2,1-4H3,(H,20,21)/t16-/m1/s1
InChIKeyVDAJVMRNGOTJEB-MRXNPFEDSA-N
XLogP2.92
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one?
The IUPAC name of (2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one (CID 135444686) is (2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one?
The canonical SMILES for (2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@H]1C(C)C.
What is the InChIKey of (2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one?
The InChIKey is VDAJVMRNGOTJEB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-11(2)9-10-22-16(12(3)4)17(23)15(19(22)24)18-20-13-7-5-6-8-14(13)27(25,26)21-18/h5-8,11-12,16,23H,9-10H2,1-4H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one?
(2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one has a molecular weight of 391.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 135444686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).