2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide

C10H10N4O6S — CID 82913703

IUPAC2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide
SMILESCc1cc(OCc2ncon2)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C10H10N4O6S/c1-6-2-8(19-4-10-12-5-20-13-10)7(14(15)16)3-9(6)21(11,17)18/h2-3,5H,4H2,1H3,(H2,11,17,18)
InChIKeyRVDVFBCIKVLHOH-UHFFFAOYSA-N
MW314.28 g/mol
LogP0.51
Rot. Bonds5

About 2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide

2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide (PubChem CID 82913703) has the molecular formula C10H10N4O6S and a molecular weight of 314.28 g/mol. Its IUPAC name is 2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide
PubChem CID82913703
Molecular FormulaC10H10N4O6S
Molecular Weight314.28 g/mol
Exact Mass314.03
IUPAC Name2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide
SMILESCc1cc(OCc2ncon2)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C10H10N4O6S/c1-6-2-8(19-4-10-12-5-20-13-10)7(14(15)16)3-9(6)21(11,17)18/h2-3,5H,4H2,1H3,(H2,11,17,18)
InChIKeyRVDVFBCIKVLHOH-UHFFFAOYSA-N
XLogP0.51
TPSA151.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921708
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43342373
2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921350
3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112722525
4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106407782
2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide
CID 43342372
3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide
CID 82913600
2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide
CID 63937667
4-(1,2,4-oxadiazol-3-ylmethoxy)-3-propan-2-ylbenzenesulfonamide
CID 82914595
N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62115342
4-cyclohexyloxy-2-methyl-5-nitrobenzenesulfonamide
CID 43342380
3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76935874

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide (CID 82913703) is 2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide is Cc1cc(OCc2ncon2)c([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide?
The InChIKey is RVDVFBCIKVLHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O6S/c1-6-2-8(19-4-10-12-5-20-13-10)7(14(15)16)3-9(6)21(11,17)18/h2-3,5H,4H2,1H3,(H2,11,17,18).
What are the key properties of 2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide?
2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide has a molecular weight of 314.28 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 82913703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).