3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide

C29H25NO4S — CID 23098281

IUPAC3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SCC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1OC
InChIInChI=1S/C29H25NO4S/c1-33-27-17-12-23(18-28(27)34-2)29(32)30-24-13-15-25(16-14-24)35-19-26(31)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-18H,19H2,1-2H3,(H,30,32)
InChIKeyJEZGFADEPMMYDH-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.60
Rot. Bonds9

About 3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide

3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide (PubChem CID 23098281) has the molecular formula C29H25NO4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide
PubChem CID23098281
Molecular FormulaC29H25NO4S
Molecular Weight483.59 g/mol
Exact Mass483.15
IUPAC Name3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SCC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1OC
InChIInChI=1S/C29H25NO4S/c1-33-27-17-12-23(18-28(27)34-2)29(32)30-24-13-15-25(16-14-24)35-19-26(31)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-18H,19H2,1-2H3,(H,30,32)
InChIKeyJEZGFADEPMMYDH-UHFFFAOYSA-N
XLogP6.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 22778312
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide
CID 22782209
4-ethoxy-3-methoxy-N-(4-phenylphenyl)benzamide
CID 8880847
4-methoxy-N-(4-phenacylsulfanylphenyl)benzamide
CID 19629302
N-[4-[2-(4-methoxyphenyl)sulfanylacetyl]phenyl]benzamide
CID 8673492
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23097910
3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 23099064
N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23099178
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783217
3,4-dimethoxy-N'-(2-phenylsulfanylacetyl)benzohydrazide
CID 3283240

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide (CID 23098281) is 3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide is COc1ccc(C(=O)Nc2ccc(SCC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide?
The InChIKey is JEZGFADEPMMYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4S/c1-33-27-17-12-23(18-28(27)34-2)29(32)30-24-13-15-25(16-14-24)35-19-26(31)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-18H,19H2,1-2H3,(H,30,32).
What are the key properties of 3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide?
3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide has a molecular weight of 483.59 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23098281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).