[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone

C16H21N3O5S — CID 5226509

IUPAC[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C16H21N3O5S/c20-16(17-10-5-6-11-17)14-8-3-4-12-18(14)25(23,24)15-9-2-1-7-13(15)19(21)22/h1-2,7,9,14H,3-6,8,10-12H2
InChIKeyDDTHEWRSTZNJMR-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.76
Rot. Bonds4

About [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone

[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 5226509) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID5226509
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C16H21N3O5S/c20-16(17-10-5-6-11-17)14-8-3-4-12-18(14)25(23,24)15-9-2-1-7-13(15)19(21)22/h1-2,7,9,14H,3-6,8,10-12H2
InChIKeyDDTHEWRSTZNJMR-UHFFFAOYSA-N
XLogP1.76
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.76
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

1-[(2-Nitrophenyl)sulfonyl]-2-(1-piperidinylcarbonyl)piperidine
CID 2929456
4-[1-(2-Nitrobenzenesulfonyl)piperidine-2-carbonyl]morpholine
CID 5211583
N-cyclohexyl-N-methyl-1-(2-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 1535360
1-Cyclopentyl-4-[(2-nitrophenyl)sulfonyl]piperazine
CID 882670
2-[(4-Methyl-1-piperidinyl)carbonyl]-1-[(3-nitrophenyl)sulfonyl]piperidine
CID 2927664
[1-(2-Nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 2931141
Cyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924267
3-[2-[4-(2-Nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 24979117
2-Nitro-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)-N-phenyl-benzenesulfonamide
CID 1009781
(4-Methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 2322325
(2-Methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone
CID 4049774
N-[2-(diethylamino)ethyl]-1-(3-nitrobenzenesulfonyl)piperidine-2-carboxamide
CID 4600938

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone (CID 5226509) is [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DDTHEWRSTZNJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c20-16(17-10-5-6-11-17)14-8-3-4-12-18(14)25(23,24)15-9-2-1-7-13(15)19(21)22/h1-2,7,9,14H,3-6,8,10-12H2.
What are the key properties of [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone?
[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 367.43 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 5226509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).