3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide

C12H13F2N3O3S — CID 106368926

IUPAC3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide
SMILESCCc1cnc(CNS(=O)(=O)c2ccc(F)c(N)c2F)o1
InChIInChI=1S/C12H13F2N3O3S/c1-2-7-5-16-10(20-7)6-17-21(18,19)9-4-3-8(13)12(15)11(9)14/h3-5,17H,2,6,15H2,1H3
InChIKeyAJEDHPIAWOLQBY-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.58
Rot. Bonds5

About 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide

3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide (PubChem CID 106368926) has the molecular formula C12H13F2N3O3S and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide
PubChem CID106368926
Molecular FormulaC12H13F2N3O3S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide
SMILESCCc1cnc(CNS(=O)(=O)c2ccc(F)c(N)c2F)o1
InChIInChI=1S/C12H13F2N3O3S/c1-2-7-5-16-10(20-7)6-17-21(18,19)9-4-3-8(13)12(15)11(9)14/h3-5,17H,2,6,15H2,1H3
InChIKeyAJEDHPIAWOLQBY-UHFFFAOYSA-N
XLogP1.58
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide (CID 106368926) is 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide is CCc1cnc(CNS(=O)(=O)c2ccc(F)c(N)c2F)o1.
What is the InChIKey of 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is AJEDHPIAWOLQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O3S/c1-2-7-5-16-10(20-7)6-17-21(18,19)9-4-3-8(13)12(15)11(9)14/h3-5,17H,2,6,15H2,1H3.
What are the key properties of 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide?
3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 317.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 106368926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).