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

C21H22Cl3NO3S — CID 139746272

IUPAC[4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide
SMILESCOC1(Cl)CC(Cl)=C(C2=C(c3ccc(CS(N)(=O)=O)cc3)CC3(CC3)C2)C=C1Cl
InChIInChI=1S/C21H22Cl3NO3S/c1-28-21(24)11-18(22)15(8-19(21)23)17-10-20(6-7-20)9-16(17)14-4-2-13(3-5-14)12-29(25,26)27/h2-5,8H,6-7,9-12H2,1H3,(H2,25,26,27)
InChIKeyDIPNTYHANSHRDH-UHFFFAOYSA-N
MW474.84 g/mol
LogP5.40
Rot. Bonds5

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

[4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide (PubChem CID 139746272) has the molecular formula C21H22Cl3NO3S and a molecular weight of 474.84 g/mol. Its IUPAC name is [4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide
PubChem CID139746272
Molecular FormulaC21H22Cl3NO3S
Molecular Weight474.84 g/mol
Exact Mass473.04
IUPAC Name[4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide
SMILESCOC1(Cl)CC(Cl)=C(C2=C(c3ccc(CS(N)(=O)=O)cc3)CC3(CC3)C2)C=C1Cl
InChIInChI=1S/C21H22Cl3NO3S/c1-28-21(24)11-18(22)15(8-19(21)23)17-10-20(6-7-20)9-16(17)14-4-2-13(3-5-14)12-29(25,26)27/h2-5,8H,6-7,9-12H2,1H3,(H2,25,26,27)
InChIKeyDIPNTYHANSHRDH-UHFFFAOYSA-N
XLogP5.40
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.84
LogP ≤ 55.40
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-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide
CID 139746315
[4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide
CID 139746253
[4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide
CID 139746258
4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 67570681
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933947
4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide
CID 18934094
5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 142958875
5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,4,5-trifluoro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene
CID 67571155
4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide
CID 142959135
6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933968
6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18933991
[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
CID 120860566

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide?
The IUPAC name of [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) is [4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide is COC1(Cl)CC(Cl)=C(C2=C(c3ccc(CS(N)(=O)=O)cc3)CC3(CC3)C2)C=C1Cl.
What is the InChIKey of [4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide?
The InChIKey is DIPNTYHANSHRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3NO3S/c1-28-21(24)11-18(22)15(8-19(21)23)17-10-20(6-7-20)9-16(17)14-4-2-13(3-5-14)12-29(25,26)27/h2-5,8H,6-7,9-12H2,1H3,(H2,25,26,27).
What are the key properties of [4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide?
[4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide has a molecular weight of 474.84 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2,4,5-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 139746272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).