2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide

C14H23N3O2S — CID 107115405

IUPAC2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(N2CCCCCC2)c1N
InChIInChI=1S/C14H23N3O2S/c1-16(2)20(18,19)13-9-7-8-12(14(13)15)17-10-5-3-4-6-11-17/h7-9H,3-6,10-11,15H2,1-2H3
InChIKeyUKPTYBFAYVYEIB-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.90
Rot. Bonds3

About 2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide

2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide (PubChem CID 107115405) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide
PubChem CID107115405
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(N2CCCCCC2)c1N
InChIInChI=1S/C14H23N3O2S/c1-16(2)20(18,19)13-9-7-8-12(14(13)15)17-10-5-3-4-6-11-17/h7-9H,3-6,10-11,15H2,1-2H3
InChIKeyUKPTYBFAYVYEIB-UHFFFAOYSA-N
XLogP1.90
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
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-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide (CID 107115405) is 2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(N2CCCCCC2)c1N.
What is the InChIKey of 2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is UKPTYBFAYVYEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-16(2)20(18,19)13-9-7-8-12(14(13)15)17-10-5-3-4-6-11-17/h7-9H,3-6,10-11,15H2,1-2H3.
What are the key properties of 2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide?
2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 297.42 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 107115405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).