7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine

C14H20ClN3O2S — CID 172855810

IUPAC7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
SMILESCCC(C)CC(C)C1=NS(=O)(=O)c2cc(Cl)ccc2N1N
InChIInChI=1S/C14H20ClN3O2S/c1-4-9(2)7-10(3)14-17-21(19,20)13-8-11(15)5-6-12(13)18(14)16/h5-6,8-10H,4,7,16H2,1-3H3
InChIKeyYRODFTJCOMCDHY-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.19
Rot. Bonds4

About 7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine

7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine (PubChem CID 172855810) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is 7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine.

Molecular Properties

Compound Name7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
PubChem CID172855810
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
SMILESCCC(C)CC(C)C1=NS(=O)(=O)c2cc(Cl)ccc2N1N
InChIInChI=1S/C14H20ClN3O2S/c1-4-9(2)7-10(3)14-17-21(19,20)13-8-11(15)5-6-12(13)18(14)16/h5-6,8-10H,4,7,16H2,1-3H3
InChIKeyYRODFTJCOMCDHY-UHFFFAOYSA-N
XLogP3.19
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze 7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine with MolForge

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Related Compounds

(2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol
CID 154701976
7-chloro-3-[(1R)-1-cyclohexylethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
CID 150513883
1-(2,5-dichlorophenyl)-4-methylhexan-2-amine
CID 115863195
(7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate
CID 140762132
6-chloro-3-propan-2-yloxy-1,2-benzothiazole 1,1-dioxide
CID 117061278
7-chloro-3-ethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274161
1-(2,5-dichlorophenyl)-3-methyl-N-propylpentan-1-amine
CID 114874375
1-(3,4-dichlorophenyl)-N,3-dimethylpentan-1-amine
CID 81492431
6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 142640097
1-(3,4-dichlorophenyl)-N,4-dimethylhexan-2-amine
CID 63415710
1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
7-chloro-N-methyl-1,1-dioxo-3-pyridin-3-yl-1λ6,2,4-benzothiadiazin-4-amine
CID 151819828

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
The IUPAC name of 7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine (CID 172855810) is 7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine.
What is the SMILES notation for 7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
The canonical SMILES for 7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine is CCC(C)CC(C)C1=NS(=O)(=O)c2cc(Cl)ccc2N1N.
What is the InChIKey of 7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
The InChIKey is YRODFTJCOMCDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-4-9(2)7-10(3)14-17-21(19,20)13-8-11(15)5-6-12(13)18(14)16/h5-6,8-10H,4,7,16H2,1-3H3.
What are the key properties of 7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine has a molecular weight of 329.85 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine is sourced from PubChem (CID 172855810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).