2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

C22H24ClN3O4S — CID 24981888

IUPAC2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1
InChIInChI=1S/C22H24ClN3O4S/c1-30-16-8-6-15(7-9-16)10-11-24-22(27)17-13-20-19(14-18(17)23)26-12-4-2-3-5-21(26)25-31(20,28)29/h6-9,13-14H,2-5,10-12H2,1H3,(H,24,27)
InChIKeyPMZNTWATPSVNJM-UHFFFAOYSA-N
MW461.97 g/mol
LogP3.80
Rot. Bonds5

About 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 24981888) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID24981888
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1
InChIInChI=1S/C22H24ClN3O4S/c1-30-16-8-6-15(7-9-16)10-11-24-22(27)17-13-20-19(14-18(17)23)26-12-4-2-3-5-21(26)25-31(20,28)29/h6-9,13-14H,2-5,10-12H2,1H3,(H,24,27)
InChIKeyPMZNTWATPSVNJM-UHFFFAOYSA-N
XLogP3.80
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide with MolForge

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24980963
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25411663
N-[(4-methoxyphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9078898
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 26180499
2-chloro-N-[1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 42905872
(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 24524116
N-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9490533
N-(3-methoxyphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 8714125
N-[2-(furan-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24542560
5-chloro-2-fluoro-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 26586018
4-chloro-2-fluoro-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 26024473
N-[2-(4-methoxyphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 100708090

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 24981888) is 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is COc1ccc(CCNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is PMZNTWATPSVNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-30-16-8-6-15(7-9-16)10-11-24-22(27)17-13-20-19(14-18(17)23)26-12-4-2-3-5-21(26)25-31(20,28)29/h6-9,13-14H,2-5,10-12H2,1H3,(H,24,27).
What are the key properties of 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 461.97 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 24981888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).