1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine

C26H27Cl2N5O4S — CID 4215812

IUPAC1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H27Cl2N5O4S/c27-23-8-7-22(19-24(23)28)38(36,37)32-16-14-30(15-17-32)21-6-9-25(33(34)35)26(18-21)31-12-10-29(11-13-31)20-4-2-1-3-5-20/h1-9,18-19H,10-17H2
InChIKeySJZXIRDHLFEHSE-UHFFFAOYSA-N
MW576.51 g/mol
LogP4.74
Rot. Bonds6

About 1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine

1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine (PubChem CID 4215812) has the molecular formula C26H27Cl2N5O4S and a molecular weight of 576.51 g/mol. Its IUPAC name is 1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine
PubChem CID4215812
Molecular FormulaC26H27Cl2N5O4S
Molecular Weight576.51 g/mol
Exact Mass575.12
IUPAC Name1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H27Cl2N5O4S/c27-23-8-7-22(19-24(23)28)38(36,37)32-16-14-30(15-17-32)21-6-9-25(33(34)35)26(18-21)31-12-10-29(11-13-31)20-4-2-1-3-5-20/h1-9,18-19H,10-17H2
InChIKeySJZXIRDHLFEHSE-UHFFFAOYSA-N
XLogP4.74
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.51
LogP ≤ 54.74
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'}

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Related Compounds

1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2942744
1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane
CID 2978610
1-(4-fluorophenyl)sulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 2950180
1-(4-chlorophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 3708259
1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
CID 2915495
1-(3,4-dichlorophenyl)sulfonyl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 26451257
1-(2-chloro-6-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 3740167
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061
1-(3,4-dichlorophenyl)sulfonyl-4-(3-fluorophenyl)piperazine
CID 113079298
2-[5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 3295407
N-[1-(1-adamantyl)ethyl]-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4201638
4-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
CID 2866183

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine?
The IUPAC name of 1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine (CID 4215812) is 1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine?
The canonical SMILES for 1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine?
The InChIKey is SJZXIRDHLFEHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O4S/c27-23-8-7-22(19-24(23)28)38(36,37)32-16-14-30(15-17-32)21-6-9-25(33(34)35)26(18-21)31-12-10-29(11-13-31)20-4-2-1-3-5-20/h1-9,18-19H,10-17H2.
What are the key properties of 1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine?
1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine has a molecular weight of 576.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine is sourced from PubChem (CID 4215812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).