4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide

C18H23N3O5S — CID 133332639

IUPAC4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide
SMILESCCc1ccc(C2CC(C)CCN2c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])o1
InChIInChI=1S/C18H23N3O5S/c1-3-13-4-7-18(26-13)17-10-12(2)8-9-20(17)15-6-5-14(27(19,24)25)11-16(15)21(22)23/h4-7,11-12,17H,3,8-10H2,1-2H3,(H2,19,24,25)
InChIKeyKTXCQCDRYSVGND-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.38
Rot. Bonds5

About 4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide

4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide (PubChem CID 133332639) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide
PubChem CID133332639
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide
SMILESCCc1ccc(C2CC(C)CCN2c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])o1
InChIInChI=1S/C18H23N3O5S/c1-3-13-4-7-18(26-13)17-10-12(2)8-9-20(17)15-6-5-14(27(19,24)25)11-16(15)21(22)23/h4-7,11-12,17H,3,8-10H2,1-2H3,(H2,19,24,25)
InChIKeyKTXCQCDRYSVGND-UHFFFAOYSA-N
XLogP3.38
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
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

2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine
CID 96996561
1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 133334681
ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate
CID 170423261
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine
CID 62329826
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727
N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
CID 55828579
4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 133361893
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824
2-methyl-N-[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]propanamide
CID 55828149

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide (CID 133332639) is 4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide is CCc1ccc(C2CC(C)CCN2c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])o1.
What is the InChIKey of 4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide?
The InChIKey is KTXCQCDRYSVGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-3-13-4-7-18(26-13)17-10-12(2)8-9-20(17)15-6-5-14(27(19,24)25)11-16(15)21(22)23/h4-7,11-12,17H,3,8-10H2,1-2H3,(H2,19,24,25).
What are the key properties of 4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide?
4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133332639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).