[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C27H23N3O8S — CID 4833168

IUPAC[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C27H23N3O8S/c31-26(18-37-27(32)25-12-11-24(38-25)20-5-8-22(9-6-20)30(33)34)28-13-15-29(16-14-28)39(35,36)23-10-7-19-3-1-2-4-21(19)17-23/h1-12,17H,13-16,18H2
InChIKeyHHMQLUOIEAVESB-UHFFFAOYSA-N
MW549.56 g/mol
LogP3.70
Rot. Bonds7

About [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 4833168) has the molecular formula C27H23N3O8S and a molecular weight of 549.56 g/mol. Its IUPAC name is [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID4833168
Molecular FormulaC27H23N3O8S
Molecular Weight549.56 g/mol
Exact Mass549.12
IUPAC Name[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C27H23N3O8S/c31-26(18-37-27(32)25-12-11-24(38-25)20-5-8-22(9-6-20)30(33)34)28-13-15-29(16-14-28)39(35,36)23-10-7-19-3-1-2-4-21(19)17-23/h1-12,17H,13-16,18H2
InChIKeyHHMQLUOIEAVESB-UHFFFAOYSA-N
XLogP3.70
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 71905138
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
2-(cyclopropylmethylamino)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 119678254
2-(2-hydroxyphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4807182
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 42965883
4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 45417208
2-(2-methoxyethoxy)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39768937
5-(4-nitrophenyl)-N-(3-piperidin-1-ylsulfonylphenyl)furan-2-carboxamide
CID 4572523
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355777
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 55360118

Frequently Asked Questions

What is the IUPAC name of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 4833168) is [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is HHMQLUOIEAVESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O8S/c31-26(18-37-27(32)25-12-11-24(38-25)20-5-8-22(9-6-20)30(33)34)28-13-15-29(16-14-28)39(35,36)23-10-7-19-3-1-2-4-21(19)17-23/h1-12,17H,13-16,18H2.
What are the key properties of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 549.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 4833168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).