2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile

C14H14N4O3S — CID 53151436

IUPAC2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile
SMILESN#CCN1N=C(C(=O)N2CCCC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C14H14N4O3S/c15-7-10-18-11-5-1-2-6-12(11)22(20,21)13(16-18)14(19)17-8-3-4-9-17/h1-2,5-6H,3-4,8-10H2
InChIKeySCBWBNCVNOWBIU-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.74
Rot. Bonds2

About 2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile

2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile (PubChem CID 53151436) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile
PubChem CID53151436
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile
SMILESN#CCN1N=C(C(=O)N2CCCC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C14H14N4O3S/c15-7-10-18-11-5-1-2-6-12(11)22(20,21)13(16-18)14(19)17-8-3-4-9-17/h1-2,5-6H,3-4,8-10H2
InChIKeySCBWBNCVNOWBIU-UHFFFAOYSA-N
XLogP0.74
TPSA93.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone
CID 53151438
(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 53151462
ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098090
ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 51364557
azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone
CID 53151550
(4,4-dioxo-1-propan-2-yl-4λ6,1,2-benzothiadiazin-3-yl)-morpholin-4-ylmethanone
CID 51364559
ethyl 2-[7-methyl-4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetate
CID 53151525
1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid
CID 13086756
azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone
CID 53151558
ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098102
3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile
CID 170943865
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile?
The IUPAC name of 2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile (CID 53151436) is 2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile is N#CCN1N=C(C(=O)N2CCCC2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile?
The InChIKey is SCBWBNCVNOWBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c15-7-10-18-11-5-1-2-6-12(11)22(20,21)13(16-18)14(19)17-8-3-4-9-17/h1-2,5-6H,3-4,8-10H2.
What are the key properties of 2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile?
2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile has a molecular weight of 318.36 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile is sourced from PubChem (CID 53151436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).