2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide

C11H12F2N2O3S — CID 104699391

IUPAC2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide
SMILESCSCCCNC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12F2N2O3S/c1-19-4-2-3-14-11(16)7-5-9(13)10(15(17)18)6-8(7)12/h5-6H,2-4H2,1H3,(H,14,16)
InChIKeyUMCQSNOWTLAENQ-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.36
Rot. Bonds6

About 2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide

2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide (PubChem CID 104699391) has the molecular formula C11H12F2N2O3S and a molecular weight of 290.29 g/mol. Its IUPAC name is 2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide
PubChem CID104699391
Molecular FormulaC11H12F2N2O3S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide
SMILESCSCCCNC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12F2N2O3S/c1-19-4-2-3-14-11(16)7-5-9(13)10(15(17)18)6-8(7)12/h5-6H,2-4H2,1H3,(H,14,16)
InChIKeyUMCQSNOWTLAENQ-UHFFFAOYSA-N
XLogP2.36
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide
CID 106305789
2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
CID 104581167
2-amino-4,5-difluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63983038
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 104699068
2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
CID 103740692
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961663
4-amino-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63980672
5-amino-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63980674
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 104699379

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide (CID 104699391) is 2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide is CSCCCNC(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide?
The InChIKey is UMCQSNOWTLAENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3S/c1-19-4-2-3-14-11(16)7-5-9(13)10(15(17)18)6-8(7)12/h5-6H,2-4H2,1H3,(H,14,16).
What are the key properties of 2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide?
2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide has a molecular weight of 290.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 104699391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).