N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide

C19H21N3O4S — CID 55614379

IUPACN-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(=O)N(C)Cc1ccccc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O4S/c1-13(27-17-10-8-16(9-11-17)22(25)26)19(24)20-18-7-5-4-6-15(18)12-21(3)14(2)23/h4-11,13H,12H2,1-3H3,(H,20,24)
InChIKeyWBRISPPCJBIAEE-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.69
Rot. Bonds7

About N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 55614379) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID55614379
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(=O)N(C)Cc1ccccc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O4S/c1-13(27-17-10-8-16(9-11-17)22(25)26)19(24)20-18-7-5-4-6-15(18)12-21(3)14(2)23/h4-11,13H,12H2,1-3H3,(H,20,24)
InChIKeyWBRISPPCJBIAEE-UHFFFAOYSA-N
XLogP3.69
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.69
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-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55672861
2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 47086703
(2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 52502947
N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 51174811
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
(2R)-N-(4-fluoro-2-methylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 8571036
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55396338
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788

Frequently Asked Questions

What is the IUPAC name of N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 55614379) is N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide is CC(=O)N(C)Cc1ccccc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is WBRISPPCJBIAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13(27-17-10-8-16(9-11-17)22(25)26)19(24)20-18-7-5-4-6-15(18)12-21(3)14(2)23/h4-11,13H,12H2,1-3H3,(H,20,24).
What are the key properties of N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 387.46 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 55614379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).