2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide

C12H16N2O6S — CID 63937667

IUPAC2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide
SMILESCc1cc(OC2CCOCC2)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O6S/c1-8-6-11(20-9-2-4-19-5-3-9)10(14(15)16)7-12(8)21(13,17)18/h6-7,9H,2-5H2,1H3,(H2,13,17,18)
InChIKeyRDHGPPZPKFHGSL-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.11
Rot. Bonds4

About 2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide

2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide (PubChem CID 63937667) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide
PubChem CID63937667
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide
SMILESCc1cc(OC2CCOCC2)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O6S/c1-8-6-11(20-9-2-4-19-5-3-9)10(14(15)16)7-12(8)21(13,17)18/h6-7,9H,2-5H2,1H3,(H2,13,17,18)
InChIKeyRDHGPPZPKFHGSL-UHFFFAOYSA-N
XLogP1.11
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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

4-cyclohexyloxy-2-methyl-5-nitrobenzenesulfonamide
CID 43342380
5-nitro-2-(oxan-4-yloxy)benzenesulfonamide
CID 63937462
2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide
CID 43342372
5-tert-butyl-2-methyl-4-(oxolan-3-yloxy)benzenesulfonamide
CID 63557177
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43342373
2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921708
5-methyl-2-(oxolan-3-yloxy)benzenesulfonamide
CID 63557171
4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrobenzenesulfonamide
CID 67126570
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921350
2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide
CID 82913703
4-amino-3-(oxan-4-yloxy)benzenesulfonamide
CID 82898188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide (CID 63937667) is 2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide is Cc1cc(OC2CCOCC2)c([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide?
The InChIKey is RDHGPPZPKFHGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-8-6-11(20-9-2-4-19-5-3-9)10(14(15)16)7-12(8)21(13,17)18/h6-7,9H,2-5H2,1H3,(H2,13,17,18).
What are the key properties of 2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide?
2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide has a molecular weight of 316.33 g/mol, XLogP of 1.11, 4 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-(oxan-4-yloxy)benzenesulfonamide is sourced from PubChem (CID 63937667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).