2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide

C12H16N2O6S — CID 43342372

IUPAC2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide
SMILESCc1cc(OCC2CCCO2)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O6S/c1-8-5-11(20-7-9-3-2-4-19-9)10(14(15)16)6-12(8)21(13,17)18/h5-6,9H,2-4,7H2,1H3,(H2,13,17,18)
InChIKeyDNWMMXWATFILSD-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.11
Rot. Bonds5

About 2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide

2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide (PubChem CID 43342372) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide
PubChem CID43342372
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide
SMILESCc1cc(OCC2CCCO2)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O6S/c1-8-5-11(20-7-9-3-2-4-19-9)10(14(15)16)6-12(8)21(13,17)18/h5-6,9H,2-4,7H2,1H3,(H2,13,17,18)
InChIKeyDNWMMXWATFILSD-UHFFFAOYSA-N
XLogP1.11
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.11
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

5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide
CID 43592059
2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide
CID 63937667
4-cyclohexyloxy-2-methyl-5-nitrobenzenesulfonamide
CID 43342380
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43342373
2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921350
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
2,3-dichloro-4-(oxolan-2-ylmethoxy)benzenesulfonamide
CID 43342542
2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid
CID 104699154
5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162906
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
2-nitro-4-[[(2R)-oxolan-2-yl]amino]benzenesulfonamide
CID 168730220
3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131666

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide (CID 43342372) is 2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide is Cc1cc(OCC2CCCO2)c([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide?
The InChIKey is DNWMMXWATFILSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-8-5-11(20-7-9-3-2-4-19-9)10(14(15)16)6-12(8)21(13,17)18/h5-6,9H,2-4,7H2,1H3,(H2,13,17,18).
What are the key properties of 2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide?
2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide has a molecular weight of 316.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 43342372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).