1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine

C17H18ClN3O5S — CID 9111502

IUPAC1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C17H18ClN3O5S/c1-26-14-3-5-15(6-4-14)27(24,25)20-10-8-19(9-11-20)16-7-2-13(18)12-17(16)21(22)23/h2-7,12H,8-11H2,1H3
InChIKeyCJVFCTIRNUYEKG-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.77
Rot. Bonds5

About 1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine

1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine (PubChem CID 9111502) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
PubChem CID9111502
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C17H18ClN3O5S/c1-26-14-3-5-15(6-4-14)27(24,25)20-10-8-19(9-11-20)16-7-2-13(18)12-17(16)21(22)23/h2-7,12H,8-11H2,1H3
InChIKeyCJVFCTIRNUYEKG-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-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)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-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline
CID 2920162
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
CID 55485490
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
4-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135877311

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine (CID 9111502) is 1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine?
The InChIKey is CJVFCTIRNUYEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-26-14-3-5-15(6-4-14)27(24,25)20-10-8-19(9-11-20)16-7-2-13(18)12-17(16)21(22)23/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine?
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)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-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 9111502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).