[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate

C24H21N3O7S — CID 31188132

IUPAC[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C24H21N3O7S/c28-23(18-5-2-1-3-6-18)25-13-15-26(16-14-25)24(29)19-9-11-21(12-10-19)34-35(32,33)22-8-4-7-20(17-22)27(30)31/h1-12,17H,13-16H2
InChIKeyCYJPETAVMQQJLW-UHFFFAOYSA-N
MW495.51 g/mol
LogP2.96
Rot. Bonds6

About [4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate

[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate (PubChem CID 31188132) has the molecular formula C24H21N3O7S and a molecular weight of 495.51 g/mol. Its IUPAC name is [4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
PubChem CID31188132
Molecular FormulaC24H21N3O7S
Molecular Weight495.51 g/mol
Exact Mass495.11
IUPAC Name[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C24H21N3O7S/c28-23(18-5-2-1-3-6-18)25-13-15-26(16-14-25)24(29)19-9-11-21(12-10-19)34-35(32,33)22-8-4-7-20(17-22)27(30)31/h1-12,17H,13-16H2
InChIKeyCYJPETAVMQQJLW-UHFFFAOYSA-N
XLogP2.96
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43017390
[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43040230
[4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 43004636
phenacyl 3-nitrobenzenesulfonate
CID 71336544
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 56509611
[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55335789
[4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 46441595
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate (CID 31188132) is [4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate is O=C(c1ccccc1)N1CCN(C(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of [4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate?
The InChIKey is CYJPETAVMQQJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7S/c28-23(18-5-2-1-3-6-18)25-13-15-26(16-14-25)24(29)19-9-11-21(12-10-19)34-35(32,33)22-8-4-7-20(17-22)27(30)31/h1-12,17H,13-16H2.
What are the key properties of [4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate?
[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate has a molecular weight of 495.51 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 31188132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).