4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine

C17H15N3O5S — CID 4961327

IUPAC4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine
SMILESCN(C)c1oc(-c2ccc([N+](=O)[O-])cc2)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15N3O5S/c1-19(2)17-16(26(23,24)14-6-4-3-5-7-14)18-15(25-17)12-8-10-13(11-9-12)20(21)22/h3-11H,1-2H3
InChIKeyRDIJARQGXSGCIU-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.15
Rot. Bonds5

About 4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine

4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine (PubChem CID 4961327) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine
PubChem CID4961327
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine
SMILESCN(C)c1oc(-c2ccc([N+](=O)[O-])cc2)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15N3O5S/c1-19(2)17-16(26(23,24)14-6-4-3-5-7-14)18-15(25-17)12-8-10-13(11-9-12)20(21)22/h3-11H,1-2H3
InChIKeyRDIJARQGXSGCIU-UHFFFAOYSA-N
XLogP3.15
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.15
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

2-(4-tert-butylphenyl)-4-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1,3-oxazol-5-amine
CID 18889884
1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone
CID 134907974
4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-N,N-dimethyl-1,3-oxazol-5-amine
CID 18826901
5-methyl-2-(4-nitrophenyl)-4-phenyl-1,3-oxazole
CID 57465372
4-(4-bromophenyl)sulfonyl-N,N-dimethyl-2-thiophen-2-yl-1,3-oxazol-5-amine
CID 5267448
4-(benzenesulfonyl)-2-(4-methoxyphenyl)-5-methylsulfanyl-1,3-oxazole
CID 8721893
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N,N-dimethyl-1,3-oxazol-5-amine
CID 16650134
trimethyl-[[2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-yl]methyl]silane
CID 42611516
4-(benzenesulfonyl)-2-(4-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824739
4-(benzenesulfonyl)-5-ethylsulfanyl-2-phenyl-1,3-oxazole
CID 751371
4-(benzenesulfonyl)-N-ethyl-2-phenyl-1,3-oxazol-5-amine
CID 2219638
4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide
CID 17380466

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine (CID 4961327) is 4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine is CN(C)c1oc(-c2ccc([N+](=O)[O-])cc2)nc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine?
The InChIKey is RDIJARQGXSGCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-19(2)17-16(26(23,24)14-6-4-3-5-7-14)18-15(25-17)12-8-10-13(11-9-12)20(21)22/h3-11H,1-2H3.
What are the key properties of 4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine?
4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine has a molecular weight of 373.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 4961327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).