[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone

C20H23ClN4O6S — CID 55635324

IUPAC[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCC2)o1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23ClN4O6S/c21-15-4-5-16(17(14-15)25(27)28)22-10-12-23(13-11-22)20(26)18-6-7-19(31-18)32(29,30)24-8-2-1-3-9-24/h4-7,14H,1-3,8-13H2
InChIKeyILVGGFSQIQMJRV-UHFFFAOYSA-N
MW482.95 g/mol
LogP2.98
Rot. Bonds5

About [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone

[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone (PubChem CID 55635324) has the molecular formula C20H23ClN4O6S and a molecular weight of 482.95 g/mol. Its IUPAC name is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone
PubChem CID55635324
Molecular FormulaC20H23ClN4O6S
Molecular Weight482.95 g/mol
Exact Mass482.10
IUPAC Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCC2)o1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23ClN4O6S/c21-15-4-5-16(17(14-15)25(27)28)22-10-12-23(13-11-22)20(26)18-6-7-19(31-18)32(29,30)24-8-2-1-3-9-24/h4-7,14H,1-3,8-13H2
InChIKeyILVGGFSQIQMJRV-UHFFFAOYSA-N
XLogP2.98
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 52.98
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

1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16590084
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
[4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone
CID 86879585
(2-fluorophenyl)-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methanone
CID 24652838
(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2896488
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
(5-methylfuran-2-yl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277323
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 55834850
1-(4-chloro-2-nitrophenyl)sulfonylpiperidine
CID 47157093

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone?
The IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone (CID 55635324) is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone.
What is the SMILES notation for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone?
The canonical SMILES for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone is O=C(c1ccc(S(=O)(=O)N2CCCCC2)o1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone?
The InChIKey is ILVGGFSQIQMJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O6S/c21-15-4-5-16(17(14-15)25(27)28)22-10-12-23(13-11-22)20(26)18-6-7-19(31-18)32(29,30)24-8-2-1-3-9-24/h4-7,14H,1-3,8-13H2.
What are the key properties of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone?
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone has a molecular weight of 482.95 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone is sourced from PubChem (CID 55635324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).