1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine

C21H24Cl2N4O4S — CID 2942744

IUPAC1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1N1CCCCC1
InChIInChI=1S/C21H24Cl2N4O4S/c22-18-6-5-17(15-19(18)23)32(30,31)26-12-10-24(11-13-26)16-4-7-20(27(28)29)21(14-16)25-8-2-1-3-9-25/h4-7,14-15H,1-3,8-13H2
InChIKeyRCZFAQIOHSIHRO-UHFFFAOYSA-N
MW499.42 g/mol
LogP4.40
Rot. Bonds5

About 1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine

1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine (PubChem CID 2942744) has the molecular formula C21H24Cl2N4O4S and a molecular weight of 499.42 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
PubChem CID2942744
Molecular FormulaC21H24Cl2N4O4S
Molecular Weight499.42 g/mol
Exact Mass498.09
IUPAC Name1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1N1CCCCC1
InChIInChI=1S/C21H24Cl2N4O4S/c22-18-6-5-17(15-19(18)23)32(30,31)26-12-10-24(11-13-26)16-4-7-20(27(28)29)21(14-16)25-8-2-1-3-9-25/h4-7,14-15H,1-3,8-13H2
InChIKeyRCZFAQIOHSIHRO-UHFFFAOYSA-N
XLogP4.40
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 54.40
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'}

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Related Compounds

1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine
CID 4215812
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-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
(2,5-dichlorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2972663
1-(4-chlorophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 3708259
(2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 41186769
1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 26843190
N-[1-(1-adamantyl)ethyl]-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4201638

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine?
The IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine (CID 2942744) is 1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine?
The canonical SMILES for 1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1N1CCCCC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine?
The InChIKey is RCZFAQIOHSIHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O4S/c22-18-6-5-17(15-19(18)23)32(30,31)26-12-10-24(11-13-26)16-4-7-20(27(28)29)21(14-16)25-8-2-1-3-9-25/h4-7,14-15H,1-3,8-13H2.
What are the key properties of 1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine?
1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine has a molecular weight of 499.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine is sourced from PubChem (CID 2942744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).