1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine

C16H19N3O5S — CID 17060368

IUPAC1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)o1
InChIInChI=1S/C16H19N3O5S/c1-13-6-7-14(24-13)12-17-8-10-18(11-9-17)25(22,23)16-5-3-2-4-15(16)19(20)21/h2-7H,8-12H2,1H3
InChIKeySKYKJNDOEUGNJR-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.00
Rot. Bonds5

About 1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine

1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine (PubChem CID 17060368) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
PubChem CID17060368
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)o1
InChIInChI=1S/C16H19N3O5S/c1-13-6-7-14(24-13)12-17-8-10-18(11-9-17)25(22,23)16-5-3-2-4-15(16)19(20)21/h2-7H,8-12H2,1H3
InChIKeySKYKJNDOEUGNJR-UHFFFAOYSA-N
XLogP2.00
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.00
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
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2376038
1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17060392
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737
1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746545
1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2901744
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 90571624
1-(4-butan-2-ylphenyl)sulfonyl-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 17060359

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine (CID 17060368) is 1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine is Cc1ccc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)o1.
What is the InChIKey of 1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The InChIKey is SKYKJNDOEUGNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-13-6-7-14(24-13)12-17-8-10-18(11-9-17)25(22,23)16-5-3-2-4-15(16)19(20)21/h2-7H,8-12H2,1H3.
What are the key properties of 1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine has a molecular weight of 365.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 17060368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).