(2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone

C20H21N3O5S — CID 9496781

IUPAC(2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O5S/c1-16-18(8-5-9-19(16)23(25)26)20(24)21-11-13-22(14-12-21)29(27,28)15-10-17-6-3-2-4-7-17/h2-10,15H,11-14H2,1H3/b15-10+
InChIKeyKRGDFBVYADHBGG-XNTDXEJSSA-N
MW415.47 g/mol
LogP2.66
Rot. Bonds5

About (2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone

(2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 9496781) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID9496781
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O5S/c1-16-18(8-5-9-19(16)23(25)26)20(24)21-11-13-22(14-12-21)29(27,28)15-10-17-6-3-2-4-7-17/h2-10,15H,11-14H2,1H3/b15-10+
InChIKeyKRGDFBVYADHBGG-XNTDXEJSSA-N
XLogP2.66
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.66
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

(2-bromophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 26870461
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 7809130
4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 55341619
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
(2,4-dimethoxyphenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496766
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 17454186
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 26419260
(3-chlorophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925154
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 16550736
(2,6-dimethylquinolin-4-yl)-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methanone
CID 73419376
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone (CID 9496781) is (2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of (2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is KRGDFBVYADHBGG-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-16-18(8-5-9-19(16)23(25)26)20(24)21-11-13-22(14-12-21)29(27,28)15-10-17-6-3-2-4-7-17/h2-10,15H,11-14H2,1H3/b15-10+.
What are the key properties of (2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
(2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 415.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 9496781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).