2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide

C16H28N2O2S — CID 106008883

IUPAC2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide
SMILESCCCCCCC(C)NS(=O)(=O)c1ccccc1CNC
InChIInChI=1S/C16H28N2O2S/c1-4-5-6-7-10-14(2)18-21(19,20)16-12-9-8-11-15(16)13-17-3/h8-9,11-12,14,17-18H,4-7,10,13H2,1-3H3
InChIKeyALXMETMJFHYEHK-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.04
Rot. Bonds10

About 2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide

2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide (PubChem CID 106008883) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide
PubChem CID106008883
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide
SMILESCCCCCCC(C)NS(=O)(=O)c1ccccc1CNC
InChIInChI=1S/C16H28N2O2S/c1-4-5-6-7-10-14(2)18-21(19,20)16-12-9-8-11-15(16)13-17-3/h8-9,11-12,14,17-18H,4-7,10,13H2,1-3H3
InChIKeyALXMETMJFHYEHK-UHFFFAOYSA-N
XLogP3.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide?
The IUPAC name of 2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide (CID 106008883) is 2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide is CCCCCCC(C)NS(=O)(=O)c1ccccc1CNC.
What is the InChIKey of 2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide?
The InChIKey is ALXMETMJFHYEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-4-5-6-7-10-14(2)18-21(19,20)16-12-9-8-11-15(16)13-17-3/h8-9,11-12,14,17-18H,4-7,10,13H2,1-3H3.
What are the key properties of 2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide?
2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide is sourced from PubChem (CID 106008883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).