3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide

C14H21FN2O3S — CID 115421434

IUPAC3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC2CCCCO2)cc(N)c1F
InChIInChI=1S/C14H21FN2O3S/c1-10-7-12(8-13(16)14(10)15)21(18,19)17(2)9-11-5-3-4-6-20-11/h7-8,11H,3-6,9,16H2,1-2H3
InChIKeyZPMQXXKYOYEWFE-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.91
Rot. Bonds4

About 3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide

3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide (PubChem CID 115421434) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
PubChem CID115421434
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC2CCCCO2)cc(N)c1F
InChIInChI=1S/C14H21FN2O3S/c1-10-7-12(8-13(16)14(10)15)21(18,19)17(2)9-11-5-3-4-6-20-11/h7-8,11H,3-6,9,16H2,1-2H3
InChIKeyZPMQXXKYOYEWFE-UHFFFAOYSA-N
XLogP1.91
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 82843648
3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 114625435
4-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 60750571
5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 116530173
3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 114379300
3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115421301
4-hydroxy-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 61435824
N,2,4,6-tetramethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110733201
N,3-dimethyl-N-(oxan-2-ylmethyl)-4-propan-2-yloxybenzenesulfonamide
CID 86825288
3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 115421282
3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791453
4-bromo-3-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 107650249

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide (CID 115421434) is 3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide is Cc1cc(S(=O)(=O)N(C)CC2CCCCO2)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is ZPMQXXKYOYEWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-10-7-12(8-13(16)14(10)15)21(18,19)17(2)9-11-5-3-4-6-20-11/h7-8,11H,3-6,9,16H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 316.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 115421434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).