N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide

C18H18N4O5S — CID 8874507

IUPACN-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
SMILESCCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O5S/c1-3-21(28(25,26)16-6-4-5-15(11-16)22(23)24)12-17-19-18(20-27-17)14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3
InChIKeyZZDCWQJCLZTDFB-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.16
Rot. Bonds7

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

N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide (PubChem CID 8874507) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
PubChem CID8874507
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC NameN-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
SMILESCCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O5S/c1-3-21(28(25,26)16-6-4-5-15(11-16)22(23)24)12-17-19-18(20-27-17)14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3
InChIKeyZZDCWQJCLZTDFB-UHFFFAOYSA-N
XLogP3.16
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
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

N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
CID 8874504
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 8874420
N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 17078786
N-benzyl-N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839258
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
4-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 17078760
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 47046033
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 23608394
N,N-diethyl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroindole-5-sulfonamide
CID 26567307
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzenesulfonamide
CID 1259410
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide (CID 8874507) is N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide is CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide?
The InChIKey is ZZDCWQJCLZTDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-3-21(28(25,26)16-6-4-5-15(11-16)22(23)24)12-17-19-18(20-27-17)14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3.
What are the key properties of N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide?
N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide has a molecular weight of 402.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 8874507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).