1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine

C18H19Cl2N3O4S — CID 56582049

IUPAC1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C18H19Cl2N3O4S/c19-17-5-4-15(11-18(17)20)13-28(26,27)22-8-6-21(7-9-22)12-14-2-1-3-16(10-14)23(24)25/h1-5,10-11H,6-9,12-13H2
InChIKeyRPTUBJZQQMKHQZ-UHFFFAOYSA-N
MW444.34 g/mol
LogP3.55
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine

1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 56582049) has the molecular formula C18H19Cl2N3O4S and a molecular weight of 444.34 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID56582049
Molecular FormulaC18H19Cl2N3O4S
Molecular Weight444.34 g/mol
Exact Mass443.05
IUPAC Name1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C18H19Cl2N3O4S/c19-17-5-4-15(11-18(17)20)13-28(26,27)22-8-6-21(7-9-22)12-14-2-1-3-16(10-14)23(24)25/h1-5,10-11H,6-9,12-13H2
InChIKeyRPTUBJZQQMKHQZ-UHFFFAOYSA-N
XLogP3.55
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine
CID 122133343
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
CID 56581987
1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22208119
4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56581944
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
5-[(4-benzylsulfonylpiperazin-1-yl)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55625629
1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine
CID 71699058
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 56582044

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine (CID 56582049) is 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is RPTUBJZQQMKHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O4S/c19-17-5-4-15(11-18(17)20)13-28(26,27)22-8-6-21(7-9-22)12-14-2-1-3-16(10-14)23(24)25/h1-5,10-11H,6-9,12-13H2.
What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine?
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine has a molecular weight of 444.34 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 56582049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).