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

C13H14N2O5S — CID 90536192

IUPACN-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)o1
InChIInChI=1S/C13H14N2O5S/c1-9-7-11(10(2)20-9)8-14-21(18,19)13-5-3-12(4-6-13)15(16)17/h3-7,14H,8H2,1-2H3
InChIKeyWIQJCVVQFCUCMR-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.28
Rot. Bonds5

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

N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 90536192) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide
PubChem CID90536192
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC NameN-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)o1
InChIInChI=1S/C13H14N2O5S/c1-9-7-11(10(2)20-9)8-14-21(18,19)13-5-3-12(4-6-13)15(16)17/h3-7,14H,8H2,1-2H3
InChIKeyWIQJCVVQFCUCMR-UHFFFAOYSA-N
XLogP2.28
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-nitrobenzenesulfonamide
CID 121133188
N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide
CID 1260783
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-[(2,5-dimethylfuran-3-yl)methyl]benzamide
CID 86951535
N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide
CID 119121981
2,5-dichloro-N-[(2,5-dimethylfuran-3-yl)methyl]benzenesulfonamide
CID 86952203
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
N-[(2,5-dimethylfuran-3-yl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide
CID 90536281
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-[(2,5-dimethylfuran-3-yl)methyl]-2,4-dimethoxybenzenesulfonamide
CID 90536208
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide (CID 90536192) is N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide is Cc1cc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)o1.
What is the InChIKey of N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is WIQJCVVQFCUCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-9-7-11(10(2)20-9)8-14-21(18,19)13-5-3-12(4-6-13)15(16)17/h3-7,14H,8H2,1-2H3.
What are the key properties of N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide?
N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 310.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 90536192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).