N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide

C17H18N2O4S — CID 56824813

IUPACN-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(C)cc2C)cc1SC
InChIInChI=1S/C17H18N2O4S/c1-10-5-6-13(11(2)7-10)18-17(20)12-8-16(24-4)15(23-3)9-14(12)19(21)22/h5-9H,1-4H3,(H,18,20)
InChIKeyIOOFRSFCZJSFCP-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.19
Rot. Bonds5

About N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide

N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 56824813) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide
PubChem CID56824813
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(C)cc2C)cc1SC
InChIInChI=1S/C17H18N2O4S/c1-10-5-6-13(11(2)7-10)18-17(20)12-8-16(24-4)15(23-3)9-14(12)19(21)22/h5-9H,1-4H3,(H,18,20)
InChIKeyIOOFRSFCZJSFCP-UHFFFAOYSA-N
XLogP4.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide
CID 56824848
[2-(2,4-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615470
N-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide
CID 8795558
N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466348
4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride
CID 120830990
2,3,4-trifluoro-N-(2-methoxy-5-methylphenyl)-5-nitrobenzamide
CID 110317075
N-(4-methoxy-3-nitrophenyl)-2,4-dimethylbenzamide
CID 953258
methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate
CID 55916364
4-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-nitrobenzamide
CID 26877061
N-(4-iodo-2-methylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 55450476
3,4-dimethoxy-N-(4-methyl-2-nitrophenyl)benzamide
CID 5110983
4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid
CID 108744160

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide (CID 56824813) is N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide is COc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(C)cc2C)cc1SC.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is IOOFRSFCZJSFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10-5-6-13(11(2)7-10)18-17(20)12-8-16(24-4)15(23-3)9-14(12)19(21)22/h5-9H,1-4H3,(H,18,20).
What are the key properties of N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide?
N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 346.41 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 56824813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).