N-benzyl-2-(octylamino)benzenesulfonamide

C21H30N2O2S — CID 44601979

IUPACN-benzyl-2-(octylamino)benzenesulfonamide
SMILESCCCCCCCCNc1ccccc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C21H30N2O2S/c1-2-3-4-5-6-12-17-22-20-15-10-11-16-21(20)26(24,25)23-18-19-13-8-7-9-14-19/h7-11,13-16,22-23H,2-6,12,17-18H2,1H3
InChIKeyANSVQWUMCNDVAD-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.94
Rot. Bonds12

About N-benzyl-2-(octylamino)benzenesulfonamide

N-benzyl-2-(octylamino)benzenesulfonamide (PubChem CID 44601979) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is N-benzyl-2-(octylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-(octylamino)benzenesulfonamide
PubChem CID44601979
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC NameN-benzyl-2-(octylamino)benzenesulfonamide
SMILESCCCCCCCCNc1ccccc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C21H30N2O2S/c1-2-3-4-5-6-12-17-22-20-15-10-11-16-21(20)26(24,25)23-18-19-13-8-7-9-14-19/h7-11,13-16,22-23H,2-6,12,17-18H2,1H3
InChIKeyANSVQWUMCNDVAD-UHFFFAOYSA-N
XLogP4.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.94
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 N-benzyl-2-(octylamino)benzenesulfonamide?
The IUPAC name of N-benzyl-2-(octylamino)benzenesulfonamide (CID 44601979) is N-benzyl-2-(octylamino)benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-(octylamino)benzenesulfonamide?
The canonical SMILES for N-benzyl-2-(octylamino)benzenesulfonamide is CCCCCCCCNc1ccccc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(octylamino)benzenesulfonamide?
The InChIKey is ANSVQWUMCNDVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-2-3-4-5-6-12-17-22-20-15-10-11-16-21(20)26(24,25)23-18-19-13-8-7-9-14-19/h7-11,13-16,22-23H,2-6,12,17-18H2,1H3.
What are the key properties of N-benzyl-2-(octylamino)benzenesulfonamide?
N-benzyl-2-(octylamino)benzenesulfonamide has a molecular weight of 374.55 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(octylamino)benzenesulfonamide is sourced from PubChem (CID 44601979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).