4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide

C12H13F2N3O3S — CID 79223521

IUPAC4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide
SMILESCc1noc(C)c1CNS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C12H13F2N3O3S/c1-6-9(7(2)20-17-6)5-16-21(18,19)12-10(13)3-8(15)4-11(12)14/h3-4,16H,5,15H2,1-2H3
InChIKeyVECBDOLQWVYPAQ-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.63
Rot. Bonds4

About 4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide

4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide (PubChem CID 79223521) has the molecular formula C12H13F2N3O3S and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide
PubChem CID79223521
Molecular FormulaC12H13F2N3O3S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide
SMILESCc1noc(C)c1CNS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C12H13F2N3O3S/c1-6-9(7(2)20-17-6)5-16-21(18,19)12-10(13)3-8(15)4-11(12)14/h3-4,16H,5,15H2,1-2H3
InChIKeyVECBDOLQWVYPAQ-UHFFFAOYSA-N
XLogP1.63
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluorobenzenesulfonamide
CID 79225534
3-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,5-dimethylbenzenesulfonamide
CID 79884887
2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 80711931
4-amino-2,6-difluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63280248
4-amino-2,6-difluoro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 60985509
3-(aminomethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 79238081
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzenesulfonamide
CID 79238145
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine
CID 79225193
N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3829002
1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(methylsulfonimidoyl)methanamine
CID 164644358
5-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridine-3-sulfonamide
CID 78980153
4-amino-2,6-difluoro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698255

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide (CID 79223521) is 4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide is Cc1noc(C)c1CNS(=O)(=O)c1c(F)cc(N)cc1F.
What is the InChIKey of 4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is VECBDOLQWVYPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O3S/c1-6-9(7(2)20-17-6)5-16-21(18,19)12-10(13)3-8(15)4-11(12)14/h3-4,16H,5,15H2,1-2H3.
What are the key properties of 4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide?
4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 317.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 79223521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).