N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide

C15H22N2O5S — CID 56789237

IUPACN-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide
SMILESCCCS(=O)(=O)C(C)C(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O5S/c1-5-9-23(21,22)12(3)15(18)16(4)11(2)13-7-6-8-14(10-13)17(19)20/h6-8,10-12H,5,9H2,1-4H3
InChIKeyUJEIJPSQPAVHRD-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.33
Rot. Bonds7

About N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide

N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide (PubChem CID 56789237) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide
PubChem CID56789237
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide
SMILESCCCS(=O)(=O)C(C)C(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O5S/c1-5-9-23(21,22)12(3)15(18)16(4)11(2)13-7-6-8-14(10-13)17(19)20/h6-8,10-12H,5,9H2,1-4H3
InChIKeyUJEIJPSQPAVHRD-UHFFFAOYSA-N
XLogP2.33
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.33
H-Bond Donors ≤ 50
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

2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide
CID 46449768
5-(diethylsulfamoyl)-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55408377
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide?
The IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide (CID 56789237) is N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide.
What is the SMILES notation for N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide?
The canonical SMILES for N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide is CCCS(=O)(=O)C(C)C(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide?
The InChIKey is UJEIJPSQPAVHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-5-9-23(21,22)12(3)15(18)16(4)11(2)13-7-6-8-14(10-13)17(19)20/h6-8,10-12H,5,9H2,1-4H3.
What are the key properties of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide?
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide has a molecular weight of 342.42 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide is sourced from PubChem (CID 56789237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).