4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide

C13H21N3O2S — CID 82899212

IUPAC4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(N2CCCCCC2)c1
InChIInChI=1S/C13H21N3O2S/c1-15-19(17,18)11-6-7-12(14)13(10-11)16-8-4-2-3-5-9-16/h6-7,10,15H,2-5,8-9,14H2,1H3
InChIKeyFAAONCIVKVKMJJ-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.56
Rot. Bonds3

About 4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide

4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide (PubChem CID 82899212) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide
PubChem CID82899212
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(N2CCCCCC2)c1
InChIInChI=1S/C13H21N3O2S/c1-15-19(17,18)11-6-7-12(14)13(10-11)16-8-4-2-3-5-9-16/h6-7,10,15H,2-5,8-9,14H2,1H3
InChIKeyFAAONCIVKVKMJJ-UHFFFAOYSA-N
XLogP1.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 43449085
4-amino-3-(4-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide
CID 82899314
4-amino-N-methyl-3-(3-methylpiperidin-1-yl)benzenesulfonamide
CID 82898767
4-amino-3-(3-methoxypiperidin-1-yl)-N-methylbenzenesulfonamide
CID 102955794
4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide
CID 82899494
4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
CID 112624080
3-amino-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide
CID 43449076
3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methylbenzenesulfonamide
CID 43581378
4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide
CID 82902449
2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 80646144
3-amino-N-methyl-4-(4-propylpiperazin-1-yl)benzenesulfonamide
CID 43449093
N-[2-(azepan-1-yl)phenyl]-4-(methylsulfamoyl)benzamide
CID 38282895

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide (CID 82899212) is 4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(N2CCCCCC2)c1.
What is the InChIKey of 4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide?
The InChIKey is FAAONCIVKVKMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15-19(17,18)11-6-7-12(14)13(10-11)16-8-4-2-3-5-9-16/h6-7,10,15H,2-5,8-9,14H2,1H3.
What are the key properties of 4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide?
4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide has a molecular weight of 283.40 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 82899212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).