2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide

C21H23BrN4O4S — CID 23653677

IUPAC2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide
SMILESCCN(C(=O)CBr)S(=O)(=O)Nc1ccc(-c2ncc(-c3ccc(N(C)C)cc3)o2)cc1
InChIInChI=1S/C21H23BrN4O4S/c1-4-26(20(27)13-22)31(28,29)24-17-9-5-16(6-10-17)21-23-14-19(30-21)15-7-11-18(12-8-15)25(2)3/h5-12,14,24H,4,13H2,1-3H3
InChIKeyPVOYZFZKVJPTHS-UHFFFAOYSA-N
MW507.41 g/mol
LogP3.97
Rot. Bonds8

About 2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide

2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide (PubChem CID 23653677) has the molecular formula C21H23BrN4O4S and a molecular weight of 507.41 g/mol. Its IUPAC name is 2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide
PubChem CID23653677
Molecular FormulaC21H23BrN4O4S
Molecular Weight507.41 g/mol
Exact Mass506.06
IUPAC Name2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide
SMILESCCN(C(=O)CBr)S(=O)(=O)Nc1ccc(-c2ncc(-c3ccc(N(C)C)cc3)o2)cc1
InChIInChI=1S/C21H23BrN4O4S/c1-4-26(20(27)13-22)31(28,29)24-17-9-5-16(6-10-17)21-23-14-19(30-21)15-7-11-18(12-8-15)25(2)3/h5-12,14,24H,4,13H2,1-3H3
InChIKeyPVOYZFZKVJPTHS-UHFFFAOYSA-N
XLogP3.97
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide?
The IUPAC name of 2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide (CID 23653677) is 2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide.
What is the SMILES notation for 2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide?
The canonical SMILES for 2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide is CCN(C(=O)CBr)S(=O)(=O)Nc1ccc(-c2ncc(-c3ccc(N(C)C)cc3)o2)cc1.
What is the InChIKey of 2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide?
The InChIKey is PVOYZFZKVJPTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O4S/c1-4-26(20(27)13-22)31(28,29)24-17-9-5-16(6-10-17)21-23-14-19(30-21)15-7-11-18(12-8-15)25(2)3/h5-12,14,24H,4,13H2,1-3H3.
What are the key properties of 2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide?
2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide has a molecular weight of 507.41 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfamoyl]-N-ethylacetamide is sourced from PubChem (CID 23653677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).