4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene

C23H32ClNO3S — CID 143119824

IUPAC4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene
SMILESCC(/C=C/Cl)C1=C(c2ccc(S(N)(=O)=O)cc2)CC2(CC2)C1.CC/C=C(\C)OC
InChIInChI=1S/C17H20ClNO2S.C6H12O/c1-12(6-9-18)15-10-17(7-8-17)11-16(15)13-2-4-14(5-3-13)22(19,20)21;1-4-5-6(2)7-3/h2-6,9,12H,7-8,10-11H2,1H3,(H2,19,20,21);5H,4H2,1-3H3/b9-6+;6-5+
InChIKeyRBQDAOLAGOLRBD-HVCMDKCQSA-N
MW438.03 g/mol
LogP6.00
Rot. Bonds6

About 4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene

4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene (PubChem CID 143119824) has the molecular formula C23H32ClNO3S and a molecular weight of 438.03 g/mol. Its IUPAC name is 4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene.

Molecular Properties

Compound Name4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene
PubChem CID143119824
Molecular FormulaC23H32ClNO3S
Molecular Weight438.03 g/mol
Exact Mass437.18
IUPAC Name4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene
SMILESCC(/C=C/Cl)C1=C(c2ccc(S(N)(=O)=O)cc2)CC2(CC2)C1.CC/C=C(\C)OC
InChIInChI=1S/C17H20ClNO2S.C6H12O/c1-12(6-9-18)15-10-17(7-8-17)11-16(15)13-2-4-14(5-3-13)22(19,20)21;1-4-5-6(2)7-3/h2-6,9,12H,7-8,10-11H2,1H3,(H2,19,20,21);5H,4H2,1-3H3/b9-6+;6-5+
InChIKeyRBQDAOLAGOLRBD-HVCMDKCQSA-N
XLogP6.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.03
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide
CID 18934094
6-[5-(4-methylphenyl)spiro[2.4]hept-5-en-6-yl]pyridine-3-sulfonamide
CID 18933712
4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 67570681
4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18933800
4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18934050
4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide
CID 142959135
4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18933850
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933947
4-[3-(5-methylsulfanyl-2-pyridinyl)spiro[4.4]non-2-en-2-yl]benzenesulfonamide
CID 18933883
6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 142920510
methyl 4-(4-sulfamoylphenyl)benzoate
CID 122194771
6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933968

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene?
The IUPAC name of 4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene (CID 143119824) is 4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene.
What is the SMILES notation for 4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene?
The canonical SMILES for 4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene is CC(/C=C/Cl)C1=C(c2ccc(S(N)(=O)=O)cc2)CC2(CC2)C1.CC/C=C(\C)OC.
What is the InChIKey of 4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene?
The InChIKey is RBQDAOLAGOLRBD-HVCMDKCQSA-N. The full InChI is InChI=1S/C17H20ClNO2S.C6H12O/c1-12(6-9-18)15-10-17(7-8-17)11-16(15)13-2-4-14(5-3-13)22(19,20)21;1-4-5-6(2)7-3/h2-6,9,12H,7-8,10-11H2,1H3,(H2,19,20,21);5H,4H2,1-3H3/b9-6+;6-5+.
What are the key properties of 4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene?
4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene has a molecular weight of 438.03 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene is sourced from PubChem (CID 143119824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).