N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide

C17H16ClN3O3S — CID 20902312

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
SMILESO=C(CC1=NS(=O)(=O)c2ccccc2N1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O3S/c18-13-7-5-12(6-8-13)9-10-19-17(22)11-16-20-14-3-1-2-4-15(14)25(23,24)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)
InChIKeyFWJGTIXPSVDMGK-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.60
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide

N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide (PubChem CID 20902312) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
PubChem CID20902312
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
SMILESO=C(CC1=NS(=O)(=O)c2ccccc2N1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O3S/c18-13-7-5-12(6-8-13)9-10-19-17(22)11-16-20-14-3-1-2-4-15(14)25(23,24)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)
InChIKeyFWJGTIXPSVDMGK-UHFFFAOYSA-N
XLogP2.60
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-phenylethyl)butanamide
CID 126479089
N-[(2-chlorophenyl)methyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 46274970
N-[(4-chlorophenyl)methyl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-3-carboxamide
CID 18591533
N-(4-chlorophenyl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-3-carboxamide
CID 13010330
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 26516329
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 92715060
3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 4132234
N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 22588942
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 46279820
6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 125485860
N-[2-(4-chlorophenyl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 2114473
N-[2-(4-chlorophenyl)ethyl]-2-hydroxyacetamide
CID 16769436

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide (CID 20902312) is N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide is O=C(CC1=NS(=O)(=O)c2ccccc2N1)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide?
The InChIKey is FWJGTIXPSVDMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c18-13-7-5-12(6-8-13)9-10-19-17(22)11-16-20-14-3-1-2-4-15(14)25(23,24)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide has a molecular weight of 377.85 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide is sourced from PubChem (CID 20902312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).