N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide

C16H14F2N2O3S — CID 46599950

IUPACN-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C16H14F2N2O3S/c1-10(24-15-4-2-14(3-5-15)20(22)23)16(21)19-9-11-6-12(17)8-13(18)7-11/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyRSVGTWUTJWVAJY-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.67
Rot. Bonds6

About N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 46599950) has the molecular formula C16H14F2N2O3S and a molecular weight of 352.36 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID46599950
Molecular FormulaC16H14F2N2O3S
Molecular Weight352.36 g/mol
Exact Mass352.07
IUPAC NameN-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C16H14F2N2O3S/c1-10(24-15-4-2-14(3-5-15)20(22)23)16(21)19-9-11-6-12(17)8-13(18)7-11/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyRSVGTWUTJWVAJY-UHFFFAOYSA-N
XLogP3.67
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.67
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

(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 56792645
(2R)-N-(4-fluoro-2-methylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 8571036
[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357258
2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 51232600
2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 84941999
2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
CID 60557749
(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid
CID 120694391
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 46621783
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 26745796

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 46599950) is N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is RSVGTWUTJWVAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O3S/c1-10(24-15-4-2-14(3-5-15)20(22)23)16(21)19-9-11-6-12(17)8-13(18)7-11/h2-8,10H,9H2,1H3,(H,19,21).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 352.36 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 46599950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).