5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline

C20H24N4O4S — CID 2936502

IUPAC5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline
SMILESC=CCNc1cc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O4S/c1-3-10-21-19-15-17(6-9-20(19)24(25)26)22-11-13-23(14-12-22)29(27,28)18-7-4-16(2)5-8-18/h3-9,15,21H,1,10-14H2,2H3
InChIKeyVXOUMAIGJXWXGB-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.01
Rot. Bonds7

About 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline

5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline (PubChem CID 2936502) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline.

Molecular Properties

Compound Name5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline
PubChem CID2936502
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline
SMILESC=CCNc1cc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O4S/c1-3-10-21-19-15-17(6-9-20(19)24(25)26)22-11-13-23(14-12-22)29(27,28)18-7-4-16(2)5-8-18/h3-9,15,21H,1,10-14H2,2H3
InChIKeyVXOUMAIGJXWXGB-UHFFFAOYSA-N
XLogP3.01
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline
CID 40938968
1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
CID 2915495
N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline
CID 2968085
N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4921080
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-propan-2-ylaniline
CID 2980468
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
CID 3691797
5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
CID 2979335
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline?
The IUPAC name of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline (CID 2936502) is 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline.
What is the SMILES notation for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline?
The canonical SMILES for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline is C=CCNc1cc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline?
The InChIKey is VXOUMAIGJXWXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-3-10-21-19-15-17(6-9-20(19)24(25)26)22-11-13-23(14-12-22)29(27,28)18-7-4-16(2)5-8-18/h3-9,15,21H,1,10-14H2,2H3.
What are the key properties of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline?
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline has a molecular weight of 416.50 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline is sourced from PubChem (CID 2936502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).