2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide

C18H17N3O5S — CID 86854834

IUPAC2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C18H17N3O5S/c1-2-13-8-9-15(21(22)23)10-17(13)27(24,25)20-12-18-19-11-16(26-18)14-6-4-3-5-7-14/h3-11,20H,2,12H2,1H3
InChIKeyWAWVUUMQNVNRJQ-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.29
Rot. Bonds7

About 2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide

2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide (PubChem CID 86854834) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
PubChem CID86854834
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C18H17N3O5S/c1-2-13-8-9-15(21(22)23)10-17(13)27(24,25)20-12-18-19-11-16(26-18)14-6-4-3-5-7-14/h3-11,20H,2,12H2,1H3
InChIKeyWAWVUUMQNVNRJQ-UHFFFAOYSA-N
XLogP3.29
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-amino-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitrobenzenesulfonamide
CID 106376760
5-amino-2-ethyl-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106369002
2-[(2-ethyl-5-nitrophenyl)sulfonylamino]-2-phenylacetamide
CID 86854819
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline
CID 36587372
2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide
CID 120825235
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 43054208
4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile
CID 149111771
2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65181972
N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183195
2-methyl-N-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181562
N-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182866
5-nitro-N-phenyl-2-propylbenzenesulfonamide
CID 71431777

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide (CID 86854834) is 2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide is CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ncc(-c2ccccc2)o1.
What is the InChIKey of 2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide?
The InChIKey is WAWVUUMQNVNRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-2-13-8-9-15(21(22)23)10-17(13)27(24,25)20-12-18-19-11-16(26-18)14-6-4-3-5-7-14/h3-11,20H,2,12H2,1H3.
What are the key properties of 2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide?
2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide has a molecular weight of 387.42 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 86854834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).