4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide

C18H25N4O5S+ — CID 9183305

IUPAC4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC[C@@H](c2ccco2)[NH+]2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O5S/c1-19-28(25,26)14-7-8-15(16(12-14)22(23)24)20-13-17(18-6-5-11-27-18)21-9-3-2-4-10-21/h5-8,11-12,17,19-20H,2-4,9-10,13H2,1H3/p+1/t17-/m0/s1
InChIKeyXMNLPQUONANAHJ-KRWDZBQOSA-O
MW409.49 g/mol
LogP1.32
Rot. Bonds8

About 4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide

4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 9183305) has the molecular formula C18H25N4O5S+ and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID9183305
Molecular FormulaC18H25N4O5S+
Molecular Weight409.49 g/mol
Exact Mass409.15
IUPAC Name4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC[C@@H](c2ccco2)[NH+]2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O5S/c1-19-28(25,26)14-7-8-15(16(12-14)22(23)24)20-13-17(18-6-5-11-27-18)21-9-3-2-4-10-21/h5-8,11-12,17,19-20H,2-4,9-10,13H2,1H3/p+1/t17-/m0/s1
InChIKeyXMNLPQUONANAHJ-KRWDZBQOSA-O
XLogP1.32
TPSA118.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.32
H-Bond Donors ≤ 53
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'}

Analyze 4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 8894644
1-(furan-2-yl)-N,N-dimethyl-N'-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 4845767
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55346473
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42941754
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-4-methylsulfonylbenzamide
CID 2481597
4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 30790767
[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium
CID 9110116

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide (CID 9183305) is 4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NC[C@@H](c2ccco2)[NH+]2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XMNLPQUONANAHJ-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H24N4O5S/c1-19-28(25,26)14-7-8-15(16(12-14)22(23)24)20-13-17(18-6-5-11-27-18)21-9-3-2-4-10-21/h5-8,11-12,17,19-20H,2-4,9-10,13H2,1H3/p+1/t17-/m0/s1.
What are the key properties of 4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 409.49 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9183305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).