N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide

C24H20N2O5S — CID 22782209

IUPACN-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SCN3C(=O)c4ccccc4C3=O)cc2)cc1OC
InChIInChI=1S/C24H20N2O5S/c1-30-20-12-7-15(13-21(20)31-2)22(27)25-16-8-10-17(11-9-16)32-14-26-23(28)18-5-3-4-6-19(18)24(26)29/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeySTKVYRIKMOGIDA-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.30
Rot. Bonds7

About N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide

N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide (PubChem CID 22782209) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide
PubChem CID22782209
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC NameN-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SCN3C(=O)c4ccccc4C3=O)cc2)cc1OC
InChIInChI=1S/C24H20N2O5S/c1-30-20-12-7-15(13-21(20)31-2)22(27)25-16-8-10-17(11-9-16)32-14-26-23(28)18-5-3-4-6-19(18)24(26)29/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeySTKVYRIKMOGIDA-UHFFFAOYSA-N
XLogP4.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide
CID 23098281
N-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-3-methoxybenzamide
CID 22779665
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 22778312
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22779833
methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23097910
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783973
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-2-methylbenzamide
CID 19631146
3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 23099064
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
N-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-methylbenzamide
CID 19318759
N-(1,3-dioxoisoindol-2-yl)-3,4-dimethoxybenzamide
CID 4923492
N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23099178

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide (CID 22782209) is N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(SCN3C(=O)c4ccccc4C3=O)cc2)cc1OC.
What is the InChIKey of N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is STKVYRIKMOGIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-30-20-12-7-15(13-21(20)31-2)22(27)25-16-8-10-17(11-9-16)32-14-26-23(28)18-5-3-4-6-19(18)24(26)29/h3-13H,14H2,1-2H3,(H,25,27).
What are the key properties of N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide?
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 448.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 22782209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).