1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine

C17H18ClN3O5S — CID 39631506

IUPAC1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C17H18ClN3O5S/c1-26-16-12-13(21(22)23)6-7-17(16)27(24,25)20-10-8-19(9-11-20)15-5-3-2-4-14(15)18/h2-7,12H,8-11H2,1H3
InChIKeyMTQFGFRPAPRXTP-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.77
Rot. Bonds5

About 1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine

1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine (PubChem CID 39631506) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine
PubChem CID39631506
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C17H18ClN3O5S/c1-26-16-12-13(21(22)23)6-7-17(16)27(24,25)20-10-8-19(9-11-20)15-5-3-2-4-14(15)18/h2-7,12H,8-11H2,1H3
InChIKeyMTQFGFRPAPRXTP-UHFFFAOYSA-N
XLogP2.77
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.77
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-chlorophenyl)-4-(2-methoxy-4-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-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39617924
1-(2-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1087313
(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
1-(2-chlorophenyl)-4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine
CID 1296699
1-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1085530
1-(2-methoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1143543
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 6737155
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 51263569
1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980430
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080892

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine (CID 39631506) is 1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine?
The InChIKey is MTQFGFRPAPRXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-26-16-12-13(21(22)23)6-7-17(16)27(24,25)20-10-8-19(9-11-20)15-5-3-2-4-14(15)18/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine?
1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine has a molecular weight of 411.87 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 39631506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).