4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide

C19H17ClFNO2S — CID 18934050

IUPAC4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(F)c3)CC3(CC3)C2)cc1
InChIInChI=1S/C19H17ClFNO2S/c20-17-6-3-13(9-18(17)21)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)25(22,23)24/h1-6,9H,7-8,10-11H2,(H2,22,23,24)
InChIKeyNOTMNKLGPMHDPE-UHFFFAOYSA-N
MW377.87 g/mol
LogP4.61
Rot. Bonds3

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

4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide (PubChem CID 18934050) has the molecular formula C19H17ClFNO2S and a molecular weight of 377.87 g/mol. Its IUPAC name is 4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
PubChem CID18934050
Molecular FormulaC19H17ClFNO2S
Molecular Weight377.87 g/mol
Exact Mass377.07
IUPAC Name4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(F)c3)CC3(CC3)C2)cc1
InChIInChI=1S/C19H17ClFNO2S/c20-17-6-3-13(9-18(17)21)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)25(22,23)24/h1-6,9H,7-8,10-11H2,(H2,22,23,24)
InChIKeyNOTMNKLGPMHDPE-UHFFFAOYSA-N
XLogP4.61
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide (CID 18934050) is 4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(F)c3)CC3(CC3)C2)cc1.
What is the InChIKey of 4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The InChIKey is NOTMNKLGPMHDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO2S/c20-17-6-3-13(9-18(17)21)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)25(22,23)24/h1-6,9H,7-8,10-11H2,(H2,22,23,24).
What are the key properties of 4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide has a molecular weight of 377.87 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide is sourced from PubChem (CID 18934050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).