1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane

C13H20N2O4S — CID 120707034

IUPAC1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1cccc(OC)c1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C13H20N2O4S/c1-18-11-5-3-6-12(19-2)13(11)20(16,17)15-9-4-7-14-8-10-15/h3,5-6,14H,4,7-10H2,1-2H3
InChIKeyYVLFUFQKGFIIGZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.69
Rot. Bonds4

About 1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane

1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane (PubChem CID 120707034) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane
PubChem CID120707034
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1cccc(OC)c1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C13H20N2O4S/c1-18-11-5-3-6-12(19-2)13(11)20(16,17)15-9-4-7-14-8-10-15/h3,5-6,14H,4,7-10H2,1-2H3
InChIKeyYVLFUFQKGFIIGZ-UHFFFAOYSA-N
XLogP0.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydron;1-(2-methoxyphenyl)sulfonylpiperazine;chloride
CID 51066589
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963342
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963371
1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride
CID 19826009
1-(2,3-dichlorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963200
5-(1,4-diazepan-1-ylsulfonyl)-2-methoxy-N-methylbenzamide;hydrochloride
CID 154907802
1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline
CID 88849277
1-[1-(2,6-dimethoxyphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710896
1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane
CID 119963242
3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide
CID 119963222
5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole
CID 122567822
methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119963499

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane (CID 120707034) is 1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane is COc1cccc(OC)c1S(=O)(=O)N1CCCNCC1.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane?
The InChIKey is YVLFUFQKGFIIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-18-11-5-3-6-12(19-2)13(11)20(16,17)15-9-4-7-14-8-10-15/h3,5-6,14H,4,7-10H2,1-2H3.
What are the key properties of 1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane?
1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane has a molecular weight of 300.38 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 120707034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).