3-octadecoxybenzenesulfonamide

C24H43NO3S — CID 142668832

IUPAC3-octadecoxybenzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C24H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-23-19-18-20-24(22-23)29(25,26)27/h18-20,22H,2-17,21H2,1H3,(H2,25,26,27)
InChIKeyZJVMGJKXZWGJBV-UHFFFAOYSA-N
MW425.68 g/mol
LogP6.97
Rot. Bonds19

About 3-octadecoxybenzenesulfonamide

3-octadecoxybenzenesulfonamide (PubChem CID 142668832) has the molecular formula C24H43NO3S and a molecular weight of 425.68 g/mol. Its IUPAC name is 3-octadecoxybenzenesulfonamide.

Molecular Properties

Compound Name3-octadecoxybenzenesulfonamide
PubChem CID142668832
Molecular FormulaC24H43NO3S
Molecular Weight425.68 g/mol
Exact Mass425.30
IUPAC Name3-octadecoxybenzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C24H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-23-19-18-20-24(22-23)29(25,26)27/h18-20,22H,2-17,21H2,1H3,(H2,25,26,27)
InChIKeyZJVMGJKXZWGJBV-UHFFFAOYSA-N
XLogP6.97
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.68
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihexadecoxybenzene
CID 12686834
dodecyl 3-sulfamoylbenzoate
CID 57216303
N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine
CID 62583062
4-amino-3-hexoxybenzenesulfonamide
CID 82898886
3-bromo-4-nonoxybenzenesulfonamide
CID 43342292
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
3-fluoro-4-octoxybenzenesulfonamide
CID 43342399
5-(3-methylsulfonylphenoxy)-N-propylpentan-1-amine
CID 62486291
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
3-methoxybenzenesulfonamide
CID 14763060
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687

Frequently Asked Questions

What is the IUPAC name of 3-octadecoxybenzenesulfonamide?
The IUPAC name of 3-octadecoxybenzenesulfonamide (CID 142668832) is 3-octadecoxybenzenesulfonamide.
What is the SMILES notation for 3-octadecoxybenzenesulfonamide?
The canonical SMILES for 3-octadecoxybenzenesulfonamide is CCCCCCCCCCCCCCCCCCOc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-octadecoxybenzenesulfonamide?
The InChIKey is ZJVMGJKXZWGJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-23-19-18-20-24(22-23)29(25,26)27/h18-20,22H,2-17,21H2,1H3,(H2,25,26,27).
What are the key properties of 3-octadecoxybenzenesulfonamide?
3-octadecoxybenzenesulfonamide has a molecular weight of 425.68 g/mol, XLogP of 6.97, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecoxybenzenesulfonamide is sourced from PubChem (CID 142668832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).