4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide

C15H19N3O6S — CID 133353072

IUPAC4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(C)(O)c2ccc(C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O6S/c1-10-4-7-14(24-10)15(2,19)9-17-12-6-5-11(25(22,23)16-3)8-13(12)18(20)21/h4-8,16-17,19H,9H2,1-3H3
InChIKeyDLDGVUJWBPERSY-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.72
Rot. Bonds7

About 4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide

4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133353072) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133353072
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(C)(O)c2ccc(C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O6S/c1-10-4-7-14(24-10)15(2,19)9-17-12-6-5-11(25(22,23)16-3)8-13(12)18(20)21/h4-8,16-17,19H,9H2,1-3H3
InChIKeyDLDGVUJWBPERSY-UHFFFAOYSA-N
XLogP1.72
TPSA134.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzamide
CID 133353126
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol
CID 24621042
4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-3-(trifluoromethyl)benzenesulfonamide
CID 133353067
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133375156
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 133353288
N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661935
(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
CID 94797049
2-(5-methylfuran-2-yl)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 133353165
4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 24623806

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide (CID 133353072) is 4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NCC(C)(O)c2ccc(C)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is DLDGVUJWBPERSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-10-4-7-14(24-10)15(2,19)9-17-12-6-5-11(25(22,23)16-3)8-13(12)18(20)21/h4-8,16-17,19H,9H2,1-3H3.
What are the key properties of 4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 369.40 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133353072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).