4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide

C20H20Cl3NO3S — CID 67570681

IUPAC4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
SMILESCOC1(Cl)C=CC(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)=C(Cl)C1Cl
InChIInChI=1S/C20H20Cl3NO3S/c1-27-20(23)7-6-14(17(21)18(20)22)16-11-19(8-9-19)10-15(16)12-2-4-13(5-3-12)28(24,25)26/h2-7,18H,8-11H2,1H3,(H2,24,25,26)
InChIKeyXDVIYTOMVHJVHF-UHFFFAOYSA-N
MW460.81 g/mol
LogP4.91
Rot. Bonds4

About 4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide

4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide (PubChem CID 67570681) has the molecular formula C20H20Cl3NO3S and a molecular weight of 460.81 g/mol. Its IUPAC name is 4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
PubChem CID67570681
Molecular FormulaC20H20Cl3NO3S
Molecular Weight460.81 g/mol
Exact Mass459.02
IUPAC Name4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
SMILESCOC1(Cl)C=CC(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)=C(Cl)C1Cl
InChIInChI=1S/C20H20Cl3NO3S/c1-27-20(23)7-6-14(17(21)18(20)22)16-11-19(8-9-19)10-15(16)12-2-4-13(5-3-12)28(24,25)26/h2-7,18H,8-11H2,1H3,(H2,24,25,26)
InChIKeyXDVIYTOMVHJVHF-UHFFFAOYSA-N
XLogP4.91
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.81
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide
CID 18934094
4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18934050
4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18933850
5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 142958875
4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide
CID 142959135
5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene
CID 67570608
[4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide
CID 139746272
4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18933800
6-[5-(4-methylphenyl)spiro[2.4]hept-5-en-6-yl]pyridine-3-sulfonamide
CID 18933712
N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline
CID 67570933
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933947
6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
CID 142174476

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide (CID 67570681) is 4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide is COC1(Cl)C=CC(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)=C(Cl)C1Cl.
What is the InChIKey of 4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The InChIKey is XDVIYTOMVHJVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3NO3S/c1-27-20(23)7-6-14(17(21)18(20)22)16-11-19(8-9-19)10-15(16)12-2-4-13(5-3-12)28(24,25)26/h2-7,18H,8-11H2,1H3,(H2,24,25,26).
What are the key properties of 4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide has a molecular weight of 460.81 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide is sourced from PubChem (CID 67570681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).