[4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide

C22H25NO3S — CID 139746253

IUPAC[4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(C2=C(c3ccc(CS(N)(=O)=O)cc3)CC3(CC3)C2)cc1C
InChIInChI=1S/C22H25NO3S/c1-15-11-18(7-8-21(15)26-2)20-13-22(9-10-22)12-19(20)17-5-3-16(4-6-17)14-27(23,24)25/h3-8,11H,9-10,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyFHDGQRYGNHIBJG-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.28
Rot. Bonds5

About [4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide

[4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide (PubChem CID 139746253) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is [4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide
PubChem CID139746253
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name[4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(C2=C(c3ccc(CS(N)(=O)=O)cc3)CC3(CC3)C2)cc1C
InChIInChI=1S/C22H25NO3S/c1-15-11-18(7-8-21(15)26-2)20-13-22(9-10-22)12-19(20)17-5-3-16(4-6-17)14-27(23,24)25/h3-8,11H,9-10,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyFHDGQRYGNHIBJG-UHFFFAOYSA-N
XLogP4.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-3-methylphenyl)methanesulfonamide
CID 114999092
[4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide
CID 139746315
6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18934035
6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18933991
[4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide
CID 139746258
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933947
(4-methoxy-3-methylphenyl)methanesulfonyl chloride
CID 82239883
N-[(4-methoxy-3-methylphenyl)methyl]-1-(4-methylphenyl)methanesulfonamide
CID 110779823
methane;1-methoxy-4-(4-methoxy-3-methylphenyl)-2-methylbenzene
CID 161175155
2-[4-(4-methoxy-3-methylphenyl)phenyl]acetonitrile
CID 82044296
1-amino-N-[2-(4-methoxy-3-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189923
4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18934050

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide?
The IUPAC name of [4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide (CID 139746253) is [4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide is COc1ccc(C2=C(c3ccc(CS(N)(=O)=O)cc3)CC3(CC3)C2)cc1C.
What is the InChIKey of [4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide?
The InChIKey is FHDGQRYGNHIBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-15-11-18(7-8-21(15)26-2)20-13-22(9-10-22)12-19(20)17-5-3-16(4-6-17)14-27(23,24)25/h3-8,11H,9-10,12-14H2,1-2H3,(H2,23,24,25).
What are the key properties of [4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide?
[4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide has a molecular weight of 383.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 139746253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).