3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide

C15H21N3O5S — CID 133432579

IUPAC3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide
SMILESCS(=O)(=O)c1cccc(N2CCCC(CCC(N)=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5S/c1-24(22,23)13-6-2-5-12(15(13)18(20)21)17-9-3-4-11(10-17)7-8-14(16)19/h2,5-6,11H,3-4,7-10H2,1H3,(H2,16,19)
InChIKeyCEPDTDGADYDIGJ-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.48
Rot. Bonds6

About 3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide

3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide (PubChem CID 133432579) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide
PubChem CID133432579
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide
SMILESCS(=O)(=O)c1cccc(N2CCCC(CCC(N)=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5S/c1-24(22,23)13-6-2-5-12(15(13)18(20)21)17-9-3-4-11(10-17)7-8-14(16)19/h2,5-6,11H,3-4,7-10H2,1H3,(H2,16,19)
InChIKeyCEPDTDGADYDIGJ-UHFFFAOYSA-N
XLogP1.48
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
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

3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133414224
2-[1-(2-methylsulfonylphenyl)piperidin-3-yl]acetamide
CID 133355858
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
2-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanol
CID 62358143
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole
CID 133393877
[(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine
CID 166174869
[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine
CID 166174871
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133415864
2-[1-(2-methyl-3-nitrophenyl)piperidin-3-yl]ethanol
CID 63077968
3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid
CID 113332062

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide?
The IUPAC name of 3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide (CID 133432579) is 3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide?
The canonical SMILES for 3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide is CS(=O)(=O)c1cccc(N2CCCC(CCC(N)=O)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide?
The InChIKey is CEPDTDGADYDIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-24(22,23)13-6-2-5-12(15(13)18(20)21)17-9-3-4-11(10-17)7-8-14(16)19/h2,5-6,11H,3-4,7-10H2,1H3,(H2,16,19).
What are the key properties of 3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide?
3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide has a molecular weight of 355.42 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 133432579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).