2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide

C19H18F2N4O3S — CID 55408358

IUPAC2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)Cn1c(SC(F)F)nc2ccccc21
InChIInChI=1S/C19H18F2N4O3S/c1-12(13-6-5-7-14(10-13)25(27)28)23(2)17(26)11-24-16-9-4-3-8-15(16)22-19(24)29-18(20)21/h3-10,12,18H,11H2,1-2H3
InChIKeyQSYAIBUTKSPNLU-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.48
Rot. Bonds7

About 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide (PubChem CID 55408358) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
PubChem CID55408358
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)Cn1c(SC(F)F)nc2ccccc21
InChIInChI=1S/C19H18F2N4O3S/c1-12(13-6-5-7-14(10-13)25(27)28)23(2)17(26)11-24-16-9-4-3-8-15(16)22-19(24)29-18(20)21/h3-10,12,18H,11H2,1-2H3
InChIKeyQSYAIBUTKSPNLU-UHFFFAOYSA-N
XLogP4.48
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
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

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 36670264
3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide
CID 33111074
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide
CID 52530325
N-(1,3-benzothiazol-2-ylmethyl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methylacetamide
CID 134040673
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide
CID 46449768
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238415
1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea
CID 86835783
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide
CID 43055048
methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate
CID 55820421
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide (CID 55408358) is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)Cn1c(SC(F)F)nc2ccccc21.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide?
The InChIKey is QSYAIBUTKSPNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c1-12(13-6-5-7-14(10-13)25(27)28)23(2)17(26)11-24-16-9-4-3-8-15(16)22-19(24)29-18(20)21/h3-10,12,18H,11H2,1-2H3.
What are the key properties of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide?
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide has a molecular weight of 420.44 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide is sourced from PubChem (CID 55408358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).