N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide

C15H12F2N2O4S — CID 2671084

IUPACN-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12F2N2O4S/c1-24-13-7-6-9(8-11(13)19(21)22)14(20)18-10-4-2-3-5-12(10)23-15(16)17/h2-8,15H,1H3,(H,18,20)
InChIKeyNPTCKHAPAXQWLG-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.17
Rot. Bonds6

About N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide

N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 2671084) has the molecular formula C15H12F2N2O4S and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID2671084
Molecular FormulaC15H12F2N2O4S
Molecular Weight354.33 g/mol
Exact Mass354.05
IUPAC NameN-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12F2N2O4S/c1-24-13-7-6-9(8-11(13)19(21)22)14(20)18-10-4-2-3-5-12(10)23-15(16)17/h2-8,15H,1H3,(H,18,20)
InChIKeyNPTCKHAPAXQWLG-UHFFFAOYSA-N
XLogP4.17
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.17
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-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 7958703
N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551685
N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7771079
4-(difluoromethoxy)-N-[2-(difluoromethoxy)phenyl]-3-methoxybenzamide
CID 8502681
N-[2-(difluoromethoxy)phenyl]-3,4-dihydroxybenzamide
CID 103955493
N-[2-(difluoromethoxy)phenyl]naphthalene-2-carboxamide
CID 953096
4-(difluoromethoxy)-3-methoxy-N-(2-methylsulfanylphenyl)benzamide
CID 4864816
methyl 4-methyl-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]benzoate
CID 2671105
4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 26905323
N-(2,4-dichlorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 4849217
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781439

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide (CID 2671084) is N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is NPTCKHAPAXQWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O4S/c1-24-13-7-6-9(8-11(13)19(21)22)14(20)18-10-4-2-3-5-12(10)23-15(16)17/h2-8,15H,1H3,(H,18,20).
What are the key properties of N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide?
N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 354.33 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 2671084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).