3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide

C18H24N2O4S — CID 129252589

IUPAC3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide
SMILESCCCCNc1cc(C=O)cc(S(N)(=O)=O)c1OC1=CC(C)CC=C1
InChIInChI=1S/C18H24N2O4S/c1-3-4-8-20-16-10-14(12-21)11-17(25(19,22)23)18(16)24-15-7-5-6-13(2)9-15/h5,7,9-13,20H,3-4,6,8H2,1-2H3,(H2,19,22,23)
InChIKeyKOEOPTJIXXFOFQ-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.22
Rot. Bonds8

About 3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide

3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide (PubChem CID 129252589) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide.

Molecular Properties

Compound Name3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide
PubChem CID129252589
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide
SMILESCCCCNc1cc(C=O)cc(S(N)(=O)=O)c1OC1=CC(C)CC=C1
InChIInChI=1S/C18H24N2O4S/c1-3-4-8-20-16-10-14(12-21)11-17(25(19,22)23)18(16)24-15-7-5-6-13(2)9-15/h5,7,9-13,20H,3-4,6,8H2,1-2H3,(H2,19,22,23)
InChIKeyKOEOPTJIXXFOFQ-UHFFFAOYSA-N
XLogP3.22
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide?
The IUPAC name of 3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide (CID 129252589) is 3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide.
What is the SMILES notation for 3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide?
The canonical SMILES for 3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide is CCCCNc1cc(C=O)cc(S(N)(=O)=O)c1OC1=CC(C)CC=C1.
What is the InChIKey of 3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide?
The InChIKey is KOEOPTJIXXFOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-3-4-8-20-16-10-14(12-21)11-17(25(19,22)23)18(16)24-15-7-5-6-13(2)9-15/h5,7,9-13,20H,3-4,6,8H2,1-2H3,(H2,19,22,23).
What are the key properties of 3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide?
3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide has a molecular weight of 364.47 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide is sourced from PubChem (CID 129252589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).