cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C14H17N3O5S — CID 26947408

IUPACcyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17N3O5S/c18-14(11-5-6-11)15-7-9-16(10-8-15)23(21,22)13-4-2-1-3-12(13)17(19)20/h1-4,11H,5-10H2
InChIKeyLNIMXAMCRPYPGQ-UHFFFAOYSA-N
MW339.37 g/mol
LogP0.84
Rot. Bonds4

About cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26947408) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26947408
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Namecyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17N3O5S/c18-14(11-5-6-11)15-7-9-16(10-8-15)23(21,22)13-4-2-1-3-12(13)17(19)20/h1-4,11H,5-10H2
InChIKeyLNIMXAMCRPYPGQ-UHFFFAOYSA-N
XLogP0.84
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.84
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

[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265592
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
CID 69299969
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558160
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558161
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613256
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512449
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 26947408) is cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is O=C(C1CC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is LNIMXAMCRPYPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c18-14(11-5-6-11)15-7-9-16(10-8-15)23(21,22)13-4-2-1-3-12(13)17(19)20/h1-4,11H,5-10H2.
What are the key properties of cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 339.37 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26947408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).