5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine

C18H21N3O2S — CID 176973656

IUPAC5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine
SMILESCc1ccc([C@H](C)c2c(C)ccc3c2NC(N)=NS3(=O)=O)c(C)c1
InChIInChI=1S/C18H21N3O2S/c1-10-5-7-14(12(3)9-10)13(4)16-11(2)6-8-15-17(16)20-18(19)21-24(15,22)23/h5-9,13H,1-4H3,(H3,19,20,21)/t13-/m0/s1
InChIKeyJZJGUOMLGGJNRW-ZDUSSCGKSA-N
MW343.45 g/mol
LogP3.19
Rot. Bonds2

About 5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine

5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine (PubChem CID 176973656) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine.

Molecular Properties

Compound Name5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine
PubChem CID176973656
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine
SMILESCc1ccc([C@H](C)c2c(C)ccc3c2NC(N)=NS3(=O)=O)c(C)c1
InChIInChI=1S/C18H21N3O2S/c1-10-5-7-14(12(3)9-10)13(4)16-11(2)6-8-15-17(16)20-18(19)21-24(15,22)23/h5-9,13H,1-4H3,(H3,19,20,21)/t13-/m0/s1
InChIKeyJZJGUOMLGGJNRW-ZDUSSCGKSA-N
XLogP3.19
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,4-dimethylphenyl)ethyl]-2,3,4-trimethylbenzene
CID 173435517
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2,4-dimethyl-1-[1-(2-methylphenyl)ethyl]benzene
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2,4-dimethyl-1-(1-nitrosoethyl)benzene
CID 91440985
(1R,2R)-1-amino-1-(2,4-dimethylphenyl)propan-2-ol
CID 131023872
5-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1H-imidazole
CID 171381974
1-[3-(2,4-dimethylphenyl)butan-2-yl]-2,4-dimethylbenzene;ethane
CID 91220313
2-(2,4-dimethylphenyl)-2-(methylamino)acetaldehyde
CID 116954143
3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82081960
4-[1-(4-amino-2-methylphenyl)ethyl]-3-methylaniline
CID 688047
5-[1-(2,4-dimethylphenyl)ethyl]furan-2-carboxylic acid
CID 21387641
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]hydroxylamine
CID 130067534

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine?
The IUPAC name of 5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine (CID 176973656) is 5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine.
What is the SMILES notation for 5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine?
The canonical SMILES for 5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine is Cc1ccc([C@H](C)c2c(C)ccc3c2NC(N)=NS3(=O)=O)c(C)c1.
What is the InChIKey of 5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine?
The InChIKey is JZJGUOMLGGJNRW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-10-5-7-14(12(3)9-10)13(4)16-11(2)6-8-15-17(16)20-18(19)21-24(15,22)23/h5-9,13H,1-4H3,(H3,19,20,21)/t13-/m0/s1.
What are the key properties of 5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine?
5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine has a molecular weight of 343.45 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine is sourced from PubChem (CID 176973656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).