(3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile

C19H20N4O2S — CID 129187384

IUPAC(3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile
SMILESCN1c2ccc(-c3ccccc3)cc2CN([C@@H]2CCN(C#N)C2)S1(=O)=O
InChIInChI=1S/C19H20N4O2S/c1-21-19-8-7-16(15-5-3-2-4-6-15)11-17(19)12-23(26(21,24)25)18-9-10-22(13-18)14-20/h2-8,11,18H,9-10,12-13H2,1H3/t18-/m1/s1
InChIKeyVYWLBBMQEOVGIC-GOSISDBHSA-N
MW368.46 g/mol
LogP2.41
Rot. Bonds2

About (3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile

(3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile (PubChem CID 129187384) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile
PubChem CID129187384
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile
SMILESCN1c2ccc(-c3ccccc3)cc2CN([C@@H]2CCN(C#N)C2)S1(=O)=O
InChIInChI=1S/C19H20N4O2S/c1-21-19-8-7-16(15-5-3-2-4-6-15)11-17(19)12-23(26(21,24)25)18-9-10-22(13-18)14-20/h2-8,11,18H,9-10,12-13H2,1H3/t18-/m1/s1
InChIKeyVYWLBBMQEOVGIC-GOSISDBHSA-N
XLogP2.41
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile (CID 129187384) is (3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile is CN1c2ccc(-c3ccccc3)cc2CN([C@@H]2CCN(C#N)C2)S1(=O)=O.
What is the InChIKey of (3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile?
The InChIKey is VYWLBBMQEOVGIC-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-21-19-8-7-16(15-5-3-2-4-6-15)11-17(19)12-23(26(21,24)25)18-9-10-22(13-18)14-20/h2-8,11,18H,9-10,12-13H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile?
(3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile has a molecular weight of 368.46 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-methyl-2,2-dioxo-6-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129187384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).