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

C20H19Cl2NO3S — CID 10574324

IUPAC4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
SMILESCOc1c(Cl)cc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1Cl
InChIInChI=1S/C20H19Cl2NO3S/c1-26-19-17(21)8-13(9-18(19)22)16-11-20(6-7-20)10-15(16)12-2-4-14(5-3-12)27(23,24)25/h2-5,8-9H,6-7,10-11H2,1H3,(H2,23,24,25)
InChIKeyMBABADMQCLGYMQ-UHFFFAOYSA-N
MW424.35 g/mol
LogP5.13
Rot. Bonds4

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

4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide (PubChem CID 10574324) has the molecular formula C20H19Cl2NO3S and a molecular weight of 424.35 g/mol. Its IUPAC name is 4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
PubChem CID10574324
Molecular FormulaC20H19Cl2NO3S
Molecular Weight424.35 g/mol
Exact Mass423.05
IUPAC Name4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
SMILESCOc1c(Cl)cc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1Cl
InChIInChI=1S/C20H19Cl2NO3S/c1-26-19-17(21)8-13(9-18(19)22)16-11-20(6-7-20)10-15(16)12-2-4-14(5-3-12)27(23,24)25/h2-5,8-9H,6-7,10-11H2,1H3,(H2,23,24,25)
InChIKeyMBABADMQCLGYMQ-UHFFFAOYSA-N
XLogP5.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.35
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide (CID 10574324) is 4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide is COc1c(Cl)cc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1Cl.
What is the InChIKey of 4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The InChIKey is MBABADMQCLGYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO3S/c1-26-19-17(21)8-13(9-18(19)22)16-11-20(6-7-20)10-15(16)12-2-4-14(5-3-12)27(23,24)25/h2-5,8-9H,6-7,10-11H2,1H3,(H2,23,24,25).
What are the key properties of 4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide has a molecular weight of 424.35 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dichloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide is sourced from PubChem (CID 10574324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).