N-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide

C13H16N4O5S — CID 122151026

IUPACN-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide
SMILESCC(C)CCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H16N4O5S/c1-9(2)3-8-12-14-15-13(22-12)16-23(20,21)11-6-4-10(5-7-11)17(18)19/h4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyZJHQGCFXUXVCSY-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.37
Rot. Bonds7

About N-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide

N-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 122151026) has the molecular formula C13H16N4O5S and a molecular weight of 340.36 g/mol. Its IUPAC name is N-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide
PubChem CID122151026
Molecular FormulaC13H16N4O5S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC NameN-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide
SMILESCC(C)CCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H16N4O5S/c1-9(2)3-8-12-14-15-13(22-12)16-23(20,21)11-6-4-10(5-7-11)17(18)19/h4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyZJHQGCFXUXVCSY-UHFFFAOYSA-N
XLogP2.37
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethenyl-N-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 126829171
N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
CID 796582
N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 3384458
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
3-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfamoyl]benzenesulfonyl fluoride
CID 126819592
N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 86814096
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide (CID 122151026) is N-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide is CC(C)CCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is ZJHQGCFXUXVCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5S/c1-9(2)3-8-12-14-15-13(22-12)16-23(20,21)11-6-4-10(5-7-11)17(18)19/h4-7,9H,3,8H2,1-2H3,(H,15,16).
What are the key properties of N-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide?
N-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 340.36 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 122151026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).