ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate

C21H29N3O5S — CID 95098102

IUPACethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)N1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C21H29N3O5S/c1-4-16(21(26)29-5-2)24-17-14-15(3)10-11-18(17)30(27,28)19(22-24)20(25)23-12-8-6-7-9-13-23/h10-11,14,16H,4-9,12-13H2,1-3H3/t16-/m1/s1
InChIKeyNSJXMCHIAGPAIH-MRXNPFEDSA-N
MW435.55 g/mol
LogP2.65
Rot. Bonds5

About ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate

ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate (PubChem CID 95098102) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
PubChem CID95098102
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Nameethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)N1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C21H29N3O5S/c1-4-16(21(26)29-5-2)24-17-14-15(3)10-11-18(17)30(27,28)19(22-24)20(25)23-12-8-6-7-9-13-23/h10-11,14,16H,4-9,12-13H2,1-3H3/t16-/m1/s1
InChIKeyNSJXMCHIAGPAIH-MRXNPFEDSA-N
XLogP2.65
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098106
ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 51364557
ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098090
ethyl 2-[7-methyl-4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetate
CID 53151525
azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone
CID 53151550
ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate
CID 53151539
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
[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 53151547
[1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone
CID 53151575
ethyl 2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butanoate
CID 64661866
[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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
The IUPAC name of ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate (CID 95098102) is ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
The canonical SMILES for ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate is CCOC(=O)[C@@H](CC)N1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc21.
What is the InChIKey of ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
The InChIKey is NSJXMCHIAGPAIH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-4-16(21(26)29-5-2)24-17-14-15(3)10-11-18(17)30(27,28)19(22-24)20(25)23-12-8-6-7-9-13-23/h10-11,14,16H,4-9,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate has a molecular weight of 435.55 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate is sourced from PubChem (CID 95098102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).