2-benzyl-3-butoxy-5-formylbenzenesulfonamide

C18H21NO4S — CID 54156767

IUPAC2-benzyl-3-butoxy-5-formylbenzenesulfonamide
SMILESCCCCOc1cc(C=O)cc(S(N)(=O)=O)c1Cc1ccccc1
InChIInChI=1S/C18H21NO4S/c1-2-3-9-23-17-11-15(13-20)12-18(24(19,21)22)16(17)10-14-7-5-4-6-8-14/h4-8,11-13H,2-3,9-10H2,1H3,(H2,19,21,22)
InChIKeyOLPYJCUOFKJNTE-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.92
Rot. Bonds8

About 2-benzyl-3-butoxy-5-formylbenzenesulfonamide

2-benzyl-3-butoxy-5-formylbenzenesulfonamide (PubChem CID 54156767) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-benzyl-3-butoxy-5-formylbenzenesulfonamide.

Molecular Properties

Compound Name2-benzyl-3-butoxy-5-formylbenzenesulfonamide
PubChem CID54156767
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-benzyl-3-butoxy-5-formylbenzenesulfonamide
SMILESCCCCOc1cc(C=O)cc(S(N)(=O)=O)c1Cc1ccccc1
InChIInChI=1S/C18H21NO4S/c1-2-3-9-23-17-11-15(13-20)12-18(24(19,21)22)16(17)10-14-7-5-4-6-8-14/h4-8,11-13H,2-3,9-10H2,1H3,(H2,19,21,22)
InChIKeyOLPYJCUOFKJNTE-UHFFFAOYSA-N
XLogP2.92
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-butoxy-5-formylbenzenesulfonamide?
The IUPAC name of 2-benzyl-3-butoxy-5-formylbenzenesulfonamide (CID 54156767) is 2-benzyl-3-butoxy-5-formylbenzenesulfonamide.
What is the SMILES notation for 2-benzyl-3-butoxy-5-formylbenzenesulfonamide?
The canonical SMILES for 2-benzyl-3-butoxy-5-formylbenzenesulfonamide is CCCCOc1cc(C=O)cc(S(N)(=O)=O)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-butoxy-5-formylbenzenesulfonamide?
The InChIKey is OLPYJCUOFKJNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-2-3-9-23-17-11-15(13-20)12-18(24(19,21)22)16(17)10-14-7-5-4-6-8-14/h4-8,11-13H,2-3,9-10H2,1H3,(H2,19,21,22).
What are the key properties of 2-benzyl-3-butoxy-5-formylbenzenesulfonamide?
2-benzyl-3-butoxy-5-formylbenzenesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-butoxy-5-formylbenzenesulfonamide is sourced from PubChem (CID 54156767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).