(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone

C23H25N5O5S — CID 46451835

IUPAC(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C23H25N5O5S/c1-17(2)18-3-6-20(7-4-18)34(32,33)27-13-11-25(12-14-27)23(29)19-5-8-21(22(15-19)28(30)31)26-10-9-24-16-26/h3-10,15-17H,11-14H2,1-2H3
InChIKeyJDBRWPRZCRRUNU-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.05
Rot. Bonds6

About (4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone

(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 46451835) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is (4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID46451835
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C23H25N5O5S/c1-17(2)18-3-6-20(7-4-18)34(32,33)27-13-11-25(12-14-27)23(29)19-5-8-21(22(15-19)28(30)31)26-10-9-24-16-26/h3-10,15-17H,11-14H2,1-2H3
InChIKeyJDBRWPRZCRRUNU-UHFFFAOYSA-N
XLogP3.05
TPSA118.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754
[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119520295
(4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 39290287
(4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 55438422
2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78837565
[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 39717748
[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 25161986
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 2671108
(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918386
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone
CID 36723759
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 4813322

Frequently Asked Questions

What is the IUPAC name of (4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone (CID 46451835) is (4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of (4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is JDBRWPRZCRRUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-17(2)18-3-6-20(7-4-18)34(32,33)27-13-11-25(12-14-27)23(29)19-5-8-21(22(15-19)28(30)31)26-10-9-24-16-26/h3-10,15-17H,11-14H2,1-2H3.
What are the key properties of (4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 483.55 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 46451835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).