1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine

C25H27N3O6S — CID 2901057

IUPAC1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1OCc1ccccc1
InChIInChI=1S/C25H27N3O6S/c1-33-23-12-11-21(17-24(23)34-19-20-7-3-2-4-8-20)18-26-13-15-27(16-14-26)35(31,32)25-10-6-5-9-22(25)28(29)30/h2-12,17H,13-16,18-19H2,1H3
InChIKeyIXTHRXDHLWJNDG-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.69
Rot. Bonds9

About 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine

1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine (PubChem CID 2901057) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
PubChem CID2901057
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1OCc1ccccc1
InChIInChI=1S/C25H27N3O6S/c1-33-23-12-11-21(17-24(23)34-19-20-7-3-2-4-8-20)18-26-13-15-27(16-14-26)35(31,32)25-10-6-5-9-22(25)28(29)30/h2-12,17H,13-16,18-19H2,1H3
InChIKeyIXTHRXDHLWJNDG-UHFFFAOYSA-N
XLogP3.69
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.69
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 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine 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

1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2901744
1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 4647369
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483389
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 18082801
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 9435653
1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine
CID 46809767
9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid
CID 90483306
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine (CID 2901057) is 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine is COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1OCc1ccccc1.
What is the InChIKey of 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The InChIKey is IXTHRXDHLWJNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-33-23-12-11-21(17-24(23)34-19-20-7-3-2-4-8-20)18-26-13-15-27(16-14-26)35(31,32)25-10-6-5-9-22(25)28(29)30/h2-12,17H,13-16,18-19H2,1H3.
What are the key properties of 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine has a molecular weight of 497.57 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 2901057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).