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

C18H18ClN3O4S — CID 7968443

IUPAC1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C18H18ClN3O4S/c19-17-14-16(22(23)24)6-7-18(17)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+
InChIKeyDZZCRFWUBBVINW-MDWZMJQESA-N
MW407.88 g/mol
LogP3.37
Rot. Bonds5

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

1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine (PubChem CID 7968443) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
PubChem CID7968443
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C18H18ClN3O4S/c19-17-14-16(22(23)24)6-7-18(17)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+
InChIKeyDZZCRFWUBBVINW-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 26943113
3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde
CID 9111565
N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 27183959
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 2120035
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215
1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8689639
1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
CID 13176085

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine (CID 7968443) is 1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine?
The InChIKey is DZZCRFWUBBVINW-MDWZMJQESA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c19-17-14-16(22(23)24)6-7-18(17)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-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine?
1-(2-chloro-4-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-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine is sourced from PubChem (CID 7968443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).