(4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

C24H22FN3O6S — CID 30876470

IUPAC(4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H22FN3O6S/c25-20-6-10-21(11-7-20)26-12-14-27(15-13-26)35(32,33)23-3-1-2-19(16-23)24(29)34-17-18-4-8-22(9-5-18)28(30)31/h1-11,16H,12-15,17H2
InChIKeyMYWFZVWGLJBVHJ-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.60
Rot. Bonds7

About (4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

(4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 30876470) has the molecular formula C24H22FN3O6S and a molecular weight of 499.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID30876470
Molecular FormulaC24H22FN3O6S
Molecular Weight499.52 g/mol
Exact Mass499.12
IUPAC Name(4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H22FN3O6S/c25-20-6-10-21(11-7-20)26-12-14-27(15-13-26)35(32,33)23-3-1-2-19(16-23)24(29)34-17-18-4-8-22(9-5-18)28(30)31/h1-11,16H,12-15,17H2
InChIKeyMYWFZVWGLJBVHJ-UHFFFAOYSA-N
XLogP3.60
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.60
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'}

Analyze (4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000036
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 18230397
[2-(butan-2-ylamino)-2-oxoethyl] 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 42964897
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 42968963
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
N-ethyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 51156302
(3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2715754
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2706700

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of (4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (CID 30876470) is (4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of (4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is MYWFZVWGLJBVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O6S/c25-20-6-10-21(11-7-20)26-12-14-27(15-13-26)35(32,33)23-3-1-2-19(16-23)24(29)34-17-18-4-8-22(9-5-18)28(30)31/h1-11,16H,12-15,17H2.
What are the key properties of (4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
(4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 499.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 30876470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).