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

C13H21N3O2S — CID 80646144

IUPAC2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCCCC2)cc1N
InChIInChI=1S/C13H21N3O2S/c1-15-19(17,18)13-7-6-11(10-12(13)14)16-8-4-2-3-5-9-16/h6-7,10,15H,2-5,8-9,14H2,1H3
InChIKeyNUKZCDRHQWBMTQ-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.56
Rot. Bonds3

About 2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide

2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide (PubChem CID 80646144) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
PubChem CID80646144
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCCCC2)cc1N
InChIInChI=1S/C13H21N3O2S/c1-15-19(17,18)13-7-6-11(10-12(13)14)16-8-4-2-3-5-9-16/h6-7,10,15H,2-5,8-9,14H2,1H3
InChIKeyNUKZCDRHQWBMTQ-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide (CID 80646144) is 2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCCCCC2)cc1N.
What is the InChIKey of 2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide?
The InChIKey is NUKZCDRHQWBMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15-19(17,18)13-7-6-11(10-12(13)14)16-8-4-2-3-5-9-16/h6-7,10,15H,2-5,8-9,14H2,1H3.
What are the key properties of 2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide?
2-amino-4-(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 2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 80646144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).