3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide

C12H17FN2O3S — CID 115421592

IUPAC3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCOC2)cc(N)c1F
InChIInChI=1S/C12H17FN2O3S/c1-8-5-10(6-11(14)12(8)13)19(16,17)15-9-3-2-4-18-7-9/h5-6,9,15H,2-4,7,14H2,1H3
InChIKeyKCBMTQBBWAOBIP-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.17
Rot. Bonds3

About 3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide

3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide (PubChem CID 115421592) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide
PubChem CID115421592
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCOC2)cc(N)c1F
InChIInChI=1S/C12H17FN2O3S/c1-8-5-10(6-11(14)12(8)13)19(16,17)15-9-3-2-4-18-7-9/h5-6,9,15H,2-4,7,14H2,1H3
InChIKeyKCBMTQBBWAOBIP-UHFFFAOYSA-N
XLogP1.17
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 115421285
4-fluoro-3,5-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99819137
3-amino-4-fluoro-5-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114542872
2-amino-4,5-dimethyl-N-(oxan-3-yl)benzenesulfonamide
CID 63360464
3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 115421440
2-methyl-4-(oxan-3-ylsulfamoyl)benzenecarbothioamide
CID 106920211
3-amino-4-fluoro-5-methyl-N-(2-methylcycloheptyl)benzenesulfonamide
CID 115421698
6-amino-2,3-dimethyl-N-(oxan-3-yl)benzenesulfonamide
CID 63360421
N-(4-aminocyclohexyl)-4-fluoro-3,5-dimethylbenzenesulfonamide;hydrochloride
CID 119970652
N-(oxan-3-yl)benzenesulfonamide
CID 63613851
2-amino-6-fluoro-N-(oxan-3-yl)benzenesulfonamide
CID 55189317
3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421211

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide (CID 115421592) is 3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)NC2CCCOC2)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide?
The InChIKey is KCBMTQBBWAOBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-8-5-10(6-11(14)12(8)13)19(16,17)15-9-3-2-4-18-7-9/h5-6,9,15H,2-4,7,14H2,1H3.
What are the key properties of 3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide?
3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide has a molecular weight of 288.34 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide is sourced from PubChem (CID 115421592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).