(7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone

C17H20ClN3O3S — CID 53151583

IUPAC(7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
SMILESC=CCN1N=C(C(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C17H20ClN3O3S/c1-3-8-21-14-11-13(18)4-5-15(14)25(23,24)16(19-21)17(22)20-9-6-12(2)7-10-20/h3-5,11-12H,1,6-10H2,2H3
InChIKeyHIHKOVTZRSOGEJ-UHFFFAOYSA-N
MW381.89 g/mol
LogP2.69
Rot. Bonds3

About (7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone

(7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 53151583) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is (7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID53151583
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name(7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
SMILESC=CCN1N=C(C(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C17H20ClN3O3S/c1-3-8-21-14-11-13(18)4-5-15(14)25(23,24)16(19-21)17(22)20-9-6-12(2)7-10-20/h3-5,11-12H,1,6-10H2,2H3
InChIKeyHIHKOVTZRSOGEJ-UHFFFAOYSA-N
XLogP2.69
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone (CID 53151583) is (7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone is C=CCN1N=C(C(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)cc21.
What is the InChIKey of (7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is HIHKOVTZRSOGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-3-8-21-14-11-13(18)4-5-15(14)25(23,24)16(19-21)17(22)20-9-6-12(2)7-10-20/h3-5,11-12H,1,6-10H2,2H3.
What are the key properties of (7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone?
(7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 381.89 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 53151583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).