N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide

C15H18N2O6S — CID 121133188

IUPACN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide
SMILESCc1cc(C(O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)o1
InChIInChI=1S/C15H18N2O6S/c1-10-9-14(11(2)23-10)15(18)7-8-16-24(21,22)13-5-3-12(4-6-13)17(19)20/h3-6,9,15-16,18H,7-8H2,1-2H3
InChIKeyRFYNZVMQBKZUSE-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.21
Rot. Bonds7

About N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide

N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide (PubChem CID 121133188) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide
PubChem CID121133188
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC NameN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide
SMILESCc1cc(C(O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)o1
InChIInChI=1S/C15H18N2O6S/c1-10-9-14(11(2)23-10)15(18)7-8-16-24(21,22)13-5-3-12(4-6-13)17(19)20/h3-6,9,15-16,18H,7-8H2,1-2H3
InChIKeyRFYNZVMQBKZUSE-UHFFFAOYSA-N
XLogP2.21
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-5-methylthiophene-2-sulfonamide
CID 121133162
N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 90536192
N-[4-[[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]sulfamoyl]-3-methylphenyl]acetamide
CID 71804583
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide
CID 121133081
N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 104594085
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide
CID 121133079
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-(dimethylsulfamoyl)benzamide
CID 71804558
4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide
CID 25139826
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide
CID 101444936
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide (CID 121133188) is N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide is Cc1cc(C(O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)o1.
What is the InChIKey of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide?
The InChIKey is RFYNZVMQBKZUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-10-9-14(11(2)23-10)15(18)7-8-16-24(21,22)13-5-3-12(4-6-13)17(19)20/h3-6,9,15-16,18H,7-8H2,1-2H3.
What are the key properties of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide?
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide has a molecular weight of 354.38 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 121133188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).