1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine

C20H23N3O4S — CID 55908855

IUPAC1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H23N3O4S/c1-17-7-5-11-19(23(24)25)20(17)28(26,27)22-15-13-21(14-16-22)12-6-10-18-8-3-2-4-9-18/h2-11H,12-16H2,1H3/b10-6+
InChIKeyXOWMQLXAMQEXSF-UXBLZVDNSA-N
MW401.49 g/mol
LogP2.92
Rot. Bonds6

About 1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine

1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 55908855) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID55908855
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H23N3O4S/c1-17-7-5-11-19(23(24)25)20(17)28(26,27)22-15-13-21(14-16-22)12-6-10-18-8-3-2-4-9-18/h2-11H,12-16H2,1H3/b10-6+
InChIKeyXOWMQLXAMQEXSF-UXBLZVDNSA-N
XLogP2.92
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.92
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-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 10905934
1-(3,4-dimethylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 19683006
1-(benzenesulfonyl)-4-(3-phenylprop-2-enyl)piperazine
CID 2838259
1-[(E)-3-phenylprop-2-enyl]-4-(2,3,4-trimethylphenyl)sulfonylpiperazine
CID 991812
1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845195
1-(4-methoxy-3-methylphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazine
CID 991809
1-(4-methoxy-3-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 991810
1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959318
1-(2-chlorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 7510300
1-(4-phenoxyphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 92681903
1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-nitrophenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 90695662
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 7377573

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 55908855) is 1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is XOWMQLXAMQEXSF-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-17-7-5-11-19(23(24)25)20(17)28(26,27)22-15-13-21(14-16-22)12-6-10-18-8-3-2-4-9-18/h2-11H,12-16H2,1H3/b10-6+.
What are the key properties of 1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 401.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 55908855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).