[4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone

C16H16ClN3O6S — CID 86879585

IUPAC[4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3[N+](=O)[O-])CC2)o1
InChIInChI=1S/C16H16ClN3O6S/c1-11-2-5-14(26-11)16(21)18-6-8-19(9-7-18)27(24,25)15-10-12(17)3-4-13(15)20(22)23/h2-5,10H,6-9H2,1H3
InChIKeyKTAPQWIZUDKUKG-UHFFFAOYSA-N
MW413.84 g/mol
LogP2.30
Rot. Bonds4

About [4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone

[4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 86879585) has the molecular formula C16H16ClN3O6S and a molecular weight of 413.84 g/mol. Its IUPAC name is [4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID86879585
Molecular FormulaC16H16ClN3O6S
Molecular Weight413.84 g/mol
Exact Mass413.04
IUPAC Name[4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3[N+](=O)[O-])CC2)o1
InChIInChI=1S/C16H16ClN3O6S/c1-11-2-5-14(26-11)16(21)18-6-8-19(9-7-18)27(24,25)15-10-12(17)3-4-13(15)20(22)23/h2-5,10H,6-9H2,1H3
InChIKeyKTAPQWIZUDKUKG-UHFFFAOYSA-N
XLogP2.30
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5-methylfuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 2551564
[4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 119041461
(5-chloro-1-benzofuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 29363797
(5-methylfuran-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344084
(4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27231446
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone
CID 55635324
(5-methylfuran-2-yl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277323
(4-chlorophenyl)-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]methanone
CID 46550663
1-(5-chloro-2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119961906
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771389
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9369945
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 26204373

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone (CID 86879585) is [4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3[N+](=O)[O-])CC2)o1.
What is the InChIKey of [4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is KTAPQWIZUDKUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O6S/c1-11-2-5-14(26-11)16(21)18-6-8-19(9-7-18)27(24,25)15-10-12(17)3-4-13(15)20(22)23/h2-5,10H,6-9H2,1H3.
What are the key properties of [4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone?
[4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 413.84 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 86879585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).