4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide

C28H22N2O6S — CID 4037181

IUPAC4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Sc4ccccc4)cc([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C28H22N2O6S/c1-35-23-12-20(13-24(17-23)36-2)27(31)18-8-10-19(11-9-18)28(32)29-21-14-22(30(33)34)16-26(15-21)37-25-6-4-3-5-7-25/h3-17H,1-2H3,(H,29,32)
InChIKeyRLZHFSYTULSZAI-UHFFFAOYSA-N
MW514.56 g/mol
LogP6.25
Rot. Bonds9

About 4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide

4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide (PubChem CID 4037181) has the molecular formula C28H22N2O6S and a molecular weight of 514.56 g/mol. Its IUPAC name is 4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide
PubChem CID4037181
Molecular FormulaC28H22N2O6S
Molecular Weight514.56 g/mol
Exact Mass514.12
IUPAC Name4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Sc4ccccc4)cc([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C28H22N2O6S/c1-35-23-12-20(13-24(17-23)36-2)27(31)18-8-10-19(11-9-18)28(32)29-21-14-22(30(33)34)16-26(15-21)37-25-6-4-3-5-7-25/h3-17H,1-2H3,(H,29,32)
InChIKeyRLZHFSYTULSZAI-UHFFFAOYSA-N
XLogP6.25
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide
CID 3480513
5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide
CID 19415309
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-(2-chlorophenyl)-3-methoxy-5-nitrobenzamide
CID 17440781
N-(3-nitrophenyl)-4-phenoxybenzamide
CID 7965638
(2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 7123834
(2R,3R,4R,5S)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 98396915
1,3-dimethoxy-5-phenylsulfanylbenzene
CID 122365183
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline
CID 5235781
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
N-(3-nitro-5-phenoxyphenyl)pyridine-4-carboxamide
CID 4223458
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide?
The IUPAC name of 4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide (CID 4037181) is 4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide.
What is the SMILES notation for 4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide?
The canonical SMILES for 4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide is COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Sc4ccccc4)cc([N+](=O)[O-])c3)cc2)c1.
What is the InChIKey of 4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide?
The InChIKey is RLZHFSYTULSZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6S/c1-35-23-12-20(13-24(17-23)36-2)27(31)18-8-10-19(11-9-18)28(32)29-21-14-22(30(33)34)16-26(15-21)37-25-6-4-3-5-7-25/h3-17H,1-2H3,(H,29,32).
What are the key properties of 4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide?
4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide has a molecular weight of 514.56 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide is sourced from PubChem (CID 4037181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).