3-[(octylamino)methyl]benzenesulfonamide

C15H26N2O2S — CID 60860115

IUPAC3-[(octylamino)methyl]benzenesulfonamide
SMILESCCCCCCCCNCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H26N2O2S/c1-2-3-4-5-6-7-11-17-13-14-9-8-10-15(12-14)20(16,18)19/h8-10,12,17H,2-7,11,13H2,1H3,(H2,16,18,19)
InChIKeyIPGJAXPBGDOAQC-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.78
Rot. Bonds10

About 3-[(octylamino)methyl]benzenesulfonamide

3-[(octylamino)methyl]benzenesulfonamide (PubChem CID 60860115) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-[(octylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(octylamino)methyl]benzenesulfonamide
PubChem CID60860115
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name3-[(octylamino)methyl]benzenesulfonamide
SMILESCCCCCCCCNCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H26N2O2S/c1-2-3-4-5-6-7-11-17-13-14-9-8-10-15(12-14)20(16,18)19/h8-10,12,17H,2-7,11,13H2,1H3,(H2,16,18,19)
InChIKeyIPGJAXPBGDOAQC-UHFFFAOYSA-N
XLogP2.78
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.78
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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Related Compounds

3-[(heptylamino)methyl]benzenesulfonamide
CID 60859949
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
3-[[(4-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 60860114
3-[[(3-chlorophenyl)methylamino]methyl]benzenesulfonamide
CID 60858657
3-[(ethylsulfonylamino)methyl]benzenesulfonamide
CID 47337146
3-[[(1-ethylpyrrol-3-yl)methylamino]methyl]benzenesulfonamide
CID 66415356
3-[(pentan-3-ylamino)methyl]benzenesulfonamide
CID 54927067
3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 66474654
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
4-[(heptadecylamino)methyl]benzenesulfonic acid
CID 23547340
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860

Frequently Asked Questions

What is the IUPAC name of 3-[(octylamino)methyl]benzenesulfonamide?
The IUPAC name of 3-[(octylamino)methyl]benzenesulfonamide (CID 60860115) is 3-[(octylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 3-[(octylamino)methyl]benzenesulfonamide?
The canonical SMILES for 3-[(octylamino)methyl]benzenesulfonamide is CCCCCCCCNCc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[(octylamino)methyl]benzenesulfonamide?
The InChIKey is IPGJAXPBGDOAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-2-3-4-5-6-7-11-17-13-14-9-8-10-15(12-14)20(16,18)19/h8-10,12,17H,2-7,11,13H2,1H3,(H2,16,18,19).
What are the key properties of 3-[(octylamino)methyl]benzenesulfonamide?
3-[(octylamino)methyl]benzenesulfonamide has a molecular weight of 298.45 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(octylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 60860115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).