N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide

C14H10ClFN2O3S — CID 27896493

IUPACN-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H10ClFN2O3S/c1-22-9-3-5-13(18(20)21)10(7-9)14(19)17-8-2-4-12(16)11(15)6-8/h2-7H,1H3,(H,17,19)
InChIKeyHPECRBLPLGJQMX-UHFFFAOYSA-N
MW340.76 g/mol
LogP4.36
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide

N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 27896493) has the molecular formula C14H10ClFN2O3S and a molecular weight of 340.76 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide
PubChem CID27896493
Molecular FormulaC14H10ClFN2O3S
Molecular Weight340.76 g/mol
Exact Mass340.01
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H10ClFN2O3S/c1-22-9-3-5-13(18(20)21)10(7-9)14(19)17-8-2-4-12(16)11(15)6-8/h2-7H,1H3,(H,17,19)
InChIKeyHPECRBLPLGJQMX-UHFFFAOYSA-N
XLogP4.36
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-amino-N-(3-chloro-4-fluorophenyl)-2-nitrobenzamide
CID 62154053
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55466112
2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide
CID 55673283
5-chloro-N-(3,4-difluorophenyl)-2-nitrobenzamide
CID 3462912
2-chloro-N-(3-chloro-4-fluorophenyl)-5-nitropyridine-4-carboxamide
CID 103730763
2-chloro-N-(3-chloro-4-fluorophenyl)-3-nitrobenzamide
CID 115930885
N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
CID 2852992
5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
CID 102740539
N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872899
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
N-(3-chloro-4-nitrophenyl)-2-fluorobenzamide
CID 18542951

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide (CID 27896493) is N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is HPECRBLPLGJQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O3S/c1-22-9-3-5-13(18(20)21)10(7-9)14(19)17-8-2-4-12(16)11(15)6-8/h2-7H,1H3,(H,17,19).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide?
N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 340.76 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 27896493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).