4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide

C12H16N2O6S — CID 64994519

IUPAC4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
SMILESCCC(=O)C(C)NS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-4-11(15)8(2)13-21(18,19)12-6-5-9(20-3)7-10(12)14(16)17/h5-8,13H,4H2,1-3H3
InChIKeyRKOSUSZBMRGFTL-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.25
Rot. Bonds7

About 4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide

4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide (PubChem CID 64994519) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
PubChem CID64994519
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
SMILESCCC(=O)C(C)NS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-4-11(15)8(2)13-21(18,19)12-6-5-9(20-3)7-10(12)14(16)17/h5-8,13H,4H2,1-3H3
InChIKeyRKOSUSZBMRGFTL-UHFFFAOYSA-N
XLogP1.25
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.25
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

N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
CID 79245918
N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 65193073
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979
methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
CID 96527787
2-[(4-methoxy-2-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60713550
N-(4-methoxy-2-nitrophenyl)sulfonylpentanamide
CID 47052146
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119992978
N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 115754543
4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 51330818
N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43501926
N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 115776367

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide?
The IUPAC name of 4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide (CID 64994519) is 4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide is CCC(=O)C(C)NS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide?
The InChIKey is RKOSUSZBMRGFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-4-11(15)8(2)13-21(18,19)12-6-5-9(20-3)7-10(12)14(16)17/h5-8,13H,4H2,1-3H3.
What are the key properties of 4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide?
4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide has a molecular weight of 316.34 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 64994519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).