4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide

C20H20BrNO3S — CID 10574823

IUPAC4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
SMILESCOc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1Br
InChIInChI=1S/C20H20BrNO3S/c1-25-19-7-4-14(10-18(19)21)17-12-20(8-9-20)11-16(17)13-2-5-15(6-3-13)26(22,23)24/h2-7,10H,8-9,11-12H2,1H3,(H2,22,23,24)
InChIKeyQJSBOZBRPNQYEP-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.59
Rot. Bonds4

About 4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide

4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide (PubChem CID 10574823) has the molecular formula C20H20BrNO3S and a molecular weight of 434.36 g/mol. Its IUPAC name is 4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
PubChem CID10574823
Molecular FormulaC20H20BrNO3S
Molecular Weight434.36 g/mol
Exact Mass433.03
IUPAC Name4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
SMILESCOc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1Br
InChIInChI=1S/C20H20BrNO3S/c1-25-19-7-4-14(10-18(19)21)17-12-20(8-9-20)11-16(17)13-2-5-15(6-3-13)26(22,23)24/h2-7,10H,8-9,11-12H2,1H3,(H2,22,23,24)
InChIKeyQJSBOZBRPNQYEP-UHFFFAOYSA-N
XLogP4.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide 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 4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide (CID 10574823) is 4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide is COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1Br.
What is the InChIKey of 4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The InChIKey is QJSBOZBRPNQYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3S/c1-25-19-7-4-14(10-18(19)21)17-12-20(8-9-20)11-16(17)13-2-5-15(6-3-13)26(22,23)24/h2-7,10H,8-9,11-12H2,1H3,(H2,22,23,24).
What are the key properties of 4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide has a molecular weight of 434.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-bromo-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide is sourced from PubChem (CID 10574823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).