N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide

C13H19N3O4S — CID 78862241

IUPACN-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19N3O4S/c1-2-21(19,20)14-11-7-9-15(10-8-11)12-5-3-4-6-13(12)16(17)18/h3-6,11,14H,2,7-10H2,1H3
InChIKeyHHBPWQOTPROXBU-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.50
Rot. Bonds5

About N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide

N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide (PubChem CID 78862241) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide
PubChem CID78862241
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19N3O4S/c1-2-21(19,20)14-11-7-9-15(10-8-11)12-5-3-4-6-13(12)16(17)18/h3-6,11,14H,2,7-10H2,1H3
InChIKeyHHBPWQOTPROXBU-UHFFFAOYSA-N
XLogP1.50
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.50
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-[1-(2-nitrophenyl)piperidin-4-yl]benzenesulfonamide
CID 26031512
N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide
CID 39659066
4-ethoxy-1-(2-nitrophenyl)piperidine
CID 133271369
N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]propane-1-sulfonamide
CID 133436623
N-(2-fluorophenyl)-1-(2-nitrophenyl)piperidin-4-amine
CID 133330809
4-benzyl-1-(2-nitrophenyl)piperidine
CID 7923050
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 22772629
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
N-(3-ethyl-2-morpholin-4-ylpentyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 46529363
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide?
The IUPAC name of N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide (CID 78862241) is N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide?
The canonical SMILES for N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide is CCS(=O)(=O)NC1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide?
The InChIKey is HHBPWQOTPROXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-21(19,20)14-11-7-9-15(10-8-11)12-5-3-4-6-13(12)16(17)18/h3-6,11,14H,2,7-10H2,1H3.
What are the key properties of N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide?
N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide is sourced from PubChem (CID 78862241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).