N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide

C19H18N4O5S — CID 8874420

IUPACN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O5S/c1-3-12-22(29(26,27)17-10-8-16(9-11-17)23(24)25)13-18-20-19(21-28-18)15-6-4-14(2)5-7-15/h3-11H,1,12-13H2,2H3
InChIKeySSUGVYAIRUFGDB-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.33
Rot. Bonds8

About N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide

N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 8874420) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID8874420
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC NameN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O5S/c1-3-12-22(29(26,27)17-10-8-16(9-11-17)23(24)25)13-18-20-19(21-28-18)15-6-4-14(2)5-7-15/h3-11H,1,12-13H2,2H3
InChIKeySSUGVYAIRUFGDB-UHFFFAOYSA-N
XLogP3.33
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 17078760
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 23608394
N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
CID 8874507
2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 8836750
N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 55921913
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
CID 8874504
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
N-cyclohexyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 8836075
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
4-methoxy-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 55680699

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide (CID 8874420) is N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is SSUGVYAIRUFGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-3-12-22(29(26,27)17-10-8-16(9-11-17)23(24)25)13-18-20-19(21-28-18)15-6-4-14(2)5-7-15/h3-11H,1,12-13H2,2H3.
What are the key properties of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide?
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 414.44 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 8874420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).