3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C22H25N3O5S — CID 78781033

IUPAC3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C=Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H25N3O5S/c1-17(2)18-7-10-20(11-8-18)31(29,30)24-15-13-23(14-16-24)22(26)12-9-19-5-3-4-6-21(19)25(27)28/h3-12,17H,13-16H2,1-2H3
InChIKeyHFRJDMYTGVGVHO-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.26
Rot. Bonds6

About 3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 78781033) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID78781033
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C=Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H25N3O5S/c1-17(2)18-7-10-20(11-8-18)31(29,30)24-15-13-23(14-16-24)22(26)12-9-19-5-3-4-6-21(19)25(27)28/h3-12,17H,13-16H2,1-2H3
InChIKeyHFRJDMYTGVGVHO-UHFFFAOYSA-N
XLogP3.26
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.26
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

(E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 9496453
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 26867470
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
3-(furan-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78288616
(E)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 39585313
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
(E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26267131
(E)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 38909695
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377
(5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26554394

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 78781033) is 3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C=Cc3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is HFRJDMYTGVGVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-17(2)18-7-10-20(11-8-18)31(29,30)24-15-13-23(14-16-24)22(26)12-9-19-5-3-4-6-21(19)25(27)28/h3-12,17H,13-16H2,1-2H3.
What are the key properties of 3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 443.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 78781033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).