N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine

C24H21N3O5S — CID 18890435

IUPACN-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine
SMILESCCc1ccc(S(=O)(=O)c2nc(-c3cccc([N+](=O)[O-])c3)oc2NCc2ccccc2)cc1
InChIInChI=1S/C24H21N3O5S/c1-2-17-11-13-21(14-12-17)33(30,31)24-23(25-16-18-7-4-3-5-8-18)32-22(26-24)19-9-6-10-20(15-19)27(28)29/h3-15,25H,2,16H2,1H3
InChIKeyWDBXROWIIYTVTD-UHFFFAOYSA-N
MW463.52 g/mol
LogP5.26
Rot. Bonds8

About N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine

N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine (PubChem CID 18890435) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound NameN-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine
PubChem CID18890435
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC NameN-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine
SMILESCCc1ccc(S(=O)(=O)c2nc(-c3cccc([N+](=O)[O-])c3)oc2NCc2ccccc2)cc1
InChIInChI=1S/C24H21N3O5S/c1-2-17-11-13-21(14-12-17)33(30,31)24-23(25-16-18-7-4-3-5-8-18)32-22(26-24)19-9-6-10-20(15-19)27(28)29/h3-15,25H,2,16H2,1H3
InChIKeyWDBXROWIIYTVTD-UHFFFAOYSA-N
XLogP5.26
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 55.26
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

N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazol-5-amine
CID 18890355
N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890512
4-(benzenesulfonyl)-2-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-oxazol-5-amine
CID 18824880
4-(benzenesulfonyl)-N-benzyl-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-amine
CID 1154494
4-(4-bromophenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-2-phenyl-1,3-oxazol-5-amine
CID 18824900
N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-amine
CID 18824916
N-benzyl-2-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890238
N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890276
N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18825407
N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 142725456
N-benzyl-4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-amine
CID 3792980
N-benzyl-2-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890234

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine?
The IUPAC name of N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine (CID 18890435) is N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine.
What is the SMILES notation for N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine?
The canonical SMILES for N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine is CCc1ccc(S(=O)(=O)c2nc(-c3cccc([N+](=O)[O-])c3)oc2NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine?
The InChIKey is WDBXROWIIYTVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-2-17-11-13-21(14-12-17)33(30,31)24-23(25-16-18-7-4-3-5-8-18)32-22(26-24)19-9-6-10-20(15-19)27(28)29/h3-15,25H,2,16H2,1H3.
What are the key properties of N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine?
N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine has a molecular weight of 463.52 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 18890435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).