3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C20H20ClN3O5S — CID 78780077

IUPAC3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C=Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20ClN3O5S/c1-15-5-7-18(24(26)27)14-19(15)30(28,29)23-11-9-22(10-12-23)20(25)8-6-16-3-2-4-17(21)13-16/h2-8,13-14H,9-12H2,1H3
InChIKeyHMMMLHPPTQHZSG-UHFFFAOYSA-N
MW449.92 g/mol
LogP3.10
Rot. Bonds5

About 3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 78780077) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID78780077
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Name3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C=Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20ClN3O5S/c1-15-5-7-18(24(26)27)14-19(15)30(28,29)23-11-9-22(10-12-23)20(25)8-6-16-3-2-4-17(21)13-16/h2-8,13-14H,9-12H2,1H3
InChIKeyHMMMLHPPTQHZSG-UHFFFAOYSA-N
XLogP3.10
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
(E)-3-(3,4-dichlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868497
(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 39562803
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868023
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 74511507
(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26868463
(E)-3-(furan-2-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924368
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
3-(3-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 2932782
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 78780077) is 3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C=Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is HMMMLHPPTQHZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c1-15-5-7-18(24(26)27)14-19(15)30(28,29)23-11-9-22(10-12-23)20(25)8-6-16-3-2-4-17(21)13-16/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 449.92 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 78780077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).