N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide

C15H13ClN2O4S — CID 86840386

IUPACN-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCOc1c(Cl)cccc1NC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O4S/c1-22-14-11(16)4-3-5-12(14)17-15(19)10-8-9(23-2)6-7-13(10)18(20)21/h3-8H,1-2H3,(H,17,19)
InChIKeyXSYOPJSTBHYSRH-UHFFFAOYSA-N
MW352.80 g/mol
LogP4.23
Rot. Bonds5

About N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide

N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 86840386) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide
PubChem CID86840386
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC NameN-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCOc1c(Cl)cccc1NC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O4S/c1-22-14-11(16)4-3-5-12(14)17-15(19)10-8-9(23-2)6-7-13(10)18(20)21/h3-8H,1-2H3,(H,17,19)
InChIKeyXSYOPJSTBHYSRH-UHFFFAOYSA-N
XLogP4.23
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 54.23
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

N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872989
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55466112
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530
N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27896493
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
N-(4-iodo-2-methylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 55450476
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872899
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
N-(5-chloro-2-methyl-4-nitrophenyl)-2-methoxy-3-methylbenzamide
CID 17102198
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17358480
5-amino-N-(2-chlorophenyl)-2-nitrobenzamide
CID 62155739

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide (CID 86840386) is N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide is COc1c(Cl)cccc1NC(=O)c1cc(SC)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is XSYOPJSTBHYSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c1-22-14-11(16)4-3-5-12(14)17-15(19)10-8-9(23-2)6-7-13(10)18(20)21/h3-8H,1-2H3,(H,17,19).
What are the key properties of N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide?
N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 352.80 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 86840386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).