1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone

C17H24N4O5S — CID 4544760

IUPAC1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O5S/c1-14(22)18-9-11-19(12-10-18)16-6-5-15(13-17(16)21(23)24)27(25,26)20-7-3-2-4-8-20/h5-6,13H,2-4,7-12H2,1H3
InChIKeySRSZVSHFZCCQCE-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.44
Rot. Bonds4

About 1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone

1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone (PubChem CID 4544760) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
PubChem CID4544760
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O5S/c1-14(22)18-9-11-19(12-10-18)16-6-5-15(13-17(16)21(23)24)27(25,26)20-7-3-2-4-8-20/h5-6,13H,2-4,7-12H2,1H3
InChIKeySRSZVSHFZCCQCE-UHFFFAOYSA-N
XLogP1.44
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.44
H-Bond Donors ≤ 50
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-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide
CID 3092847
1-[2-Nitro-4-(piperidine-1-sulfonyl)phenyl]piperidine-4-carboxylic acid
CID 4868358
3-Nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonohydrazide
CID 2865744
1-[4-(4-Methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4780638
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
4-Piperidino-3-nitrophenyl sulfone
CID 286033
N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide
CID 2883755
CB29 (derivative 14)
CID 28020013
CB29 (derivative 19)
CID 17560769
1-[2-Nitro-4-(piperidylsulfonyl)phenyl]pyrrolidin-2-one
CID 2829410
3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide
CID 3119447
4-[(3-Nitro-4-piperazin-1-ylphenyl)sulfonyl]morpholine
CID 3779124

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone (CID 4544760) is 1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone?
The InChIKey is SRSZVSHFZCCQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-14(22)18-9-11-19(12-10-18)16-6-5-15(13-17(16)21(23)24)27(25,26)20-7-3-2-4-8-20/h5-6,13H,2-4,7-12H2,1H3.
What are the key properties of 1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone?
1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone has a molecular weight of 396.47 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4544760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).