3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide

C12H19FN2O3S — CID 116791621

IUPAC3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C12H19FN2O3S/c1-8(7-18-4)15(3)19(16,17)10-5-11(13)9(2)12(14)6-10/h5-6,8H,7,14H2,1-4H3
InChIKeyCMNDKGRBAIUXSA-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.37
Rot. Bonds5

About 3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide

3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide (PubChem CID 116791621) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide
PubChem CID116791621
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C12H19FN2O3S/c1-8(7-18-4)15(3)19(16,17)10-5-11(13)9(2)12(14)6-10/h5-6,8H,7,14H2,1-4H3
InChIKeyCMNDKGRBAIUXSA-UHFFFAOYSA-N
XLogP1.37
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.37
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-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 116791526
3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61114511
3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide
CID 116791384
3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 82845812
3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide
CID 116791316
N-(1-aminopropan-2-yl)-3,4,5-trifluoro-N-methylbenzenesulfonamide
CID 119982906
3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide
CID 116792317
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107652725
3-amino-N-(1-methoxypropan-2-yl)-N,2,6-trimethylbenzenesulfonamide
CID 61114136
3-amino-2,5-diethyl-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107406071
3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide
CID 55174714
2-amino-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61116591

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide (CID 116791621) is 3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide is COCC(C)N(C)S(=O)(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of 3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is CMNDKGRBAIUXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-8(7-18-4)15(3)19(16,17)10-5-11(13)9(2)12(14)6-10/h5-6,8H,7,14H2,1-4H3.
What are the key properties of 3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide?
3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 116791621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).