ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen

C22H29N3O2S — CID 143887348

IUPACethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen
SMILESCC.CC(C)CCn1cc(C2=NS(=O)(=O)c3ccccc3N2)c2ccccc21.[H][H]
InChIInChI=1S/C20H21N3O2S.C2H6.H2/c1-14(2)11-12-23-13-16(15-7-3-5-9-18(15)23)20-21-17-8-4-6-10-19(17)26(24,25)22-20;1-2;/h3-10,13-14H,11-12H2,1-2H3,(H,21,22);1-2H3;1H
InChIKeyACMZFDCPJWNNCE-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.52
Rot. Bonds4

About ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen

ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen (PubChem CID 143887348) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen.

Molecular Properties

Compound Nameethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen
PubChem CID143887348
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Nameethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen
SMILESCC.CC(C)CCn1cc(C2=NS(=O)(=O)c3ccccc3N2)c2ccccc21.[H][H]
InChIInChI=1S/C20H21N3O2S.C2H6.H2/c1-14(2)11-12-23-13-16(15-7-3-5-9-18(15)23)20-21-17-8-4-6-10-19(17)26(24,25)22-20;1-2;/h3-10,13-14H,11-12H2,1-2H3,(H,21,22);1-2H3;1H
InChIKeyACMZFDCPJWNNCE-UHFFFAOYSA-N
XLogP5.52
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen with MolForge

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Related Compounds

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one
CID 11675604
6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one
CID 135465447
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione
CID 11538841
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one
CID 135424720
3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one
CID 11704127
2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile
CID 135438359
methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate
CID 135532914
3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 177307914
3-(2,4-dichlorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 132590876
(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione
CID 11743485
N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide
CID 135493128
3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 4132234

Frequently Asked Questions

What is the IUPAC name of ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen?
The IUPAC name of ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen (CID 143887348) is ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen.
What is the SMILES notation for ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen?
The canonical SMILES for ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen is CC.CC(C)CCn1cc(C2=NS(=O)(=O)c3ccccc3N2)c2ccccc21.[H][H].
What is the InChIKey of ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen?
The InChIKey is ACMZFDCPJWNNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S.C2H6.H2/c1-14(2)11-12-23-13-16(15-7-3-5-9-18(15)23)20-21-17-8-4-6-10-19(17)26(24,25)22-20;1-2;/h3-10,13-14H,11-12H2,1-2H3,(H,21,22);1-2H3;1H.
What are the key properties of ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen?
ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen has a molecular weight of 399.56 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[1-(3-methylbutyl)indol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;molecular hydrogen is sourced from PubChem (CID 143887348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).