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

C14H21FN2O3S — CID 80641939

IUPAC5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)CC2CCCOC2)c1F
InChIInChI=1S/C14H21FN2O3S/c1-10-6-12(16)7-13(14(10)15)21(18,19)17(2)8-11-4-3-5-20-9-11/h6-7,11H,3-5,8-9,16H2,1-2H3
InChIKeyVDPKYHLUAUKKGK-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.76
Rot. Bonds4

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

5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide (PubChem CID 80641939) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
PubChem CID80641939
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)CC2CCCOC2)c1F
InChIInChI=1S/C14H21FN2O3S/c1-10-6-12(16)7-13(14(10)15)21(18,19)17(2)8-11-4-3-5-20-9-11/h6-7,11H,3-5,8-9,16H2,1-2H3
InChIKeyVDPKYHLUAUKKGK-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N,2,5-trimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 79884606
3-amino-N,4,5-trimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63725570
2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63706922
6-amino-N,2,3-trimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63727637
5-fluoro-N,2-dimethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 110875822
1-(3-aminophenyl)-N-methyl-N-(oxan-3-ylmethyl)methanesulfonamide
CID 63725048
2,5-difluoro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 102554956
5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 80640978
3-fluoro-N,4-dimethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 71977813
N-methyl-N-(oxan-3-ylmethyl)sulfamoyl chloride
CID 63726478
5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 80645574
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide
CID 80628355

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide (CID 80641939) is 5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)N(C)CC2CCCOC2)c1F.
What is the InChIKey of 5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide?
The InChIKey is VDPKYHLUAUKKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-10-6-12(16)7-13(14(10)15)21(18,19)17(2)8-11-4-3-5-20-9-11/h6-7,11H,3-5,8-9,16H2,1-2H3.
What are the key properties of 5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide?
5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide has a molecular weight of 316.40 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 80641939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).