1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine

C18H21N3O5S — CID 51263569

IUPAC1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C18H21N3O5S/c1-14-4-3-5-15(12-14)19-8-10-20(11-9-19)27(24,25)18-13-16(21(22)23)6-7-17(18)26-2/h3-7,12-13H,8-11H2,1-2H3
InChIKeyHOQOTTWQOFBQAF-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.42
Rot. Bonds5

About 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine

1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine (PubChem CID 51263569) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine
PubChem CID51263569
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C18H21N3O5S/c1-14-4-3-5-15(12-14)19-8-10-20(11-9-19)27(24,25)18-13-16(21(22)23)6-7-17(18)26-2/h3-7,12-13H,8-11H2,1-2H3
InChIKeyHOQOTTWQOFBQAF-UHFFFAOYSA-N
XLogP2.42
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.42
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'}

Analyze 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine 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-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 6737155
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 24533466
2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide
CID 39657662
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole
CID 46335668
1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine
CID 39631506
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
N-(2-methoxy-4-nitrophenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108513047
1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971570

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine (CID 51263569) is 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine?
The InChIKey is HOQOTTWQOFBQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-14-4-3-5-15(12-14)19-8-10-20(11-9-19)27(24,25)18-13-16(21(22)23)6-7-17(18)26-2/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine?
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine has a molecular weight of 391.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine is sourced from PubChem (CID 51263569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).