1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine

C18H18ClN3O4S — CID 26943113

IUPAC1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C18H18ClN3O4S/c19-16-6-7-17(18(14-16)22(23)24)20-9-11-21(12-10-20)27(25,26)13-8-15-4-2-1-3-5-15/h1-8,13-14H,9-12H2/b13-8+
InChIKeyOVOZGRMTELBKOZ-MDWZMJQESA-N
MW407.88 g/mol
LogP3.37
Rot. Bonds5

About 1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine

1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine (PubChem CID 26943113) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
PubChem CID26943113
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C18H18ClN3O4S/c19-16-6-7-17(18(14-16)22(23)24)20-9-11-21(12-10-20)27(25,26)13-8-15-4-2-1-3-5-15/h1-8,13-14H,9-12H2/b13-8+
InChIKeyOVOZGRMTELBKOZ-MDWZMJQESA-N
XLogP3.37
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.37
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

3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde
CID 9111565
1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 7968443
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
N-(4-chloro-2-nitrophenyl)-2-phenylethenesulfonamide
CID 73447777
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine (CID 26943113) is 1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine is O=[N+]([O-])c1cc(Cl)ccc1N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine?
The InChIKey is OVOZGRMTELBKOZ-MDWZMJQESA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c19-16-6-7-17(18(14-16)22(23)24)20-9-11-21(12-10-20)27(25,26)13-8-15-4-2-1-3-5-15/h1-8,13-14H,9-12H2/b13-8+.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine?
1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine has a molecular weight of 407.88 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine is sourced from PubChem (CID 26943113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).