[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

C21H24N4O5S — CID 25161986

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24N4O5S/c26-21(17-8-9-19(20(16-17)25(27)28)22-10-4-5-11-22)23-12-14-24(15-13-23)31(29,30)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15H2
InChIKeyMQXIBZPFRHXWAB-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.34
Rot. Bonds5

About [4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (PubChem CID 25161986) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
PubChem CID25161986
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24N4O5S/c26-21(17-8-9-19(20(16-17)25(27)28)22-10-4-5-11-22)23-12-14-24(15-13-23)31(29,30)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15H2
InChIKeyMQXIBZPFRHXWAB-UHFFFAOYSA-N
XLogP2.34
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.34
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

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27828095
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 9161199
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 4805729
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27364436
[4-(benzenesulfonyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347167
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
(2-fluorophenyl)-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methanone
CID 24652838
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 4813322

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (CID 25161986) is [4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is MQXIBZPFRHXWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c26-21(17-8-9-19(20(16-17)25(27)28)22-10-4-5-11-22)23-12-14-24(15-13-23)31(29,30)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 444.51 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 25161986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).