[3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C24H23N3O5S — CID 55770937

IUPAC[3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H23N3O5S/c28-24(26-15-13-25(14-16-26)22-11-4-5-12-23(22)27(29)30)20-8-6-7-19(17-20)18-33(31,32)21-9-2-1-3-10-21/h1-12,17H,13-16,18H2
InChIKeyYMXISKWVZMCVAF-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.53
Rot. Bonds6

About [3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

[3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 55770937) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is [3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID55770937
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name[3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H23N3O5S/c28-24(26-15-13-25(14-16-26)22-11-4-5-12-23(22)27(29)30)20-8-6-7-19(17-20)18-33(31,32)21-9-2-1-3-10-21/h1-12,17H,13-16,18H2
InChIKeyYMXISKWVZMCVAF-UHFFFAOYSA-N
XLogP3.53
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.53
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

N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119266930
[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
CID 119403801
1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 167440244
[4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825002
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
[3-(benzenesulfonylmethyl)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 46492077
4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 55697312
4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828071
[4-(2-fluorophenyl)piperazin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 34229440
[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 25161986
[1-[3-(benzenesulfonylmethyl)benzoyl]piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 166197260

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 55770937) is [3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is YMXISKWVZMCVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c28-24(26-15-13-25(14-16-26)22-11-4-5-12-23(22)27(29)30)20-8-6-7-19(17-20)18-33(31,32)21-9-2-1-3-10-21/h1-12,17H,13-16,18H2.
What are the key properties of [3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
[3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 465.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55770937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).