N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide

C16H14F2N2O5S — CID 8701232

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(SC(F)F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H14F2N2O5S/c1-24-13-7-11(12(20(22)23)8-14(13)25-2)15(21)19-9-3-5-10(6-4-9)26-16(17)18/h3-8,16H,1-2H3,(H,19,21)
InChIKeyLJKBDJGKGVIPHY-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.18
Rot. Bonds7

About N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide

N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 8701232) has the molecular formula C16H14F2N2O5S and a molecular weight of 384.36 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID8701232
Molecular FormulaC16H14F2N2O5S
Molecular Weight384.36 g/mol
Exact Mass384.06
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(SC(F)F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H14F2N2O5S/c1-24-13-7-11(12(20(22)23)8-14(13)25-2)15(21)19-9-3-5-10(6-4-9)26-16(17)18/h3-8,16H,1-2H3,(H,19,21)
InChIKeyLJKBDJGKGVIPHY-UHFFFAOYSA-N
XLogP4.18
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56532915
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42158088
4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 42393819
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425
4-ethoxy-5-methoxy-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9255470
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 24677175
N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide
CID 4024378
4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene
CID 176906431
N-[4-(difluoromethylsulfanyl)phenyl]-4-ethoxy-3-methoxybenzamide
CID 26908446
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide
CID 86963511
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide (CID 8701232) is N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc(SC(F)F)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is LJKBDJGKGVIPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O5S/c1-24-13-7-11(12(20(22)23)8-14(13)25-2)15(21)19-9-3-5-10(6-4-9)26-16(17)18/h3-8,16H,1-2H3,(H,19,21).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 384.36 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 8701232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).