3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

C11H17FN2O3S — CID 61114511

IUPAC3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C11H17FN2O3S/c1-8(7-17-3)14(2)18(15,16)9-4-5-10(12)11(13)6-9/h4-6,8H,7,13H2,1-3H3
InChIKeyXYNGMMMVKXGDGE-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.06
Rot. Bonds5

About 3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 61114511) has the molecular formula C11H17FN2O3S and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID61114511
Molecular FormulaC11H17FN2O3S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C11H17FN2O3S/c1-8(7-17-3)14(2)18(15,16)9-4-5-10(12)11(13)6-9/h4-6,8H,7,13H2,1-3H3
InChIKeyXYNGMMMVKXGDGE-UHFFFAOYSA-N
XLogP1.06
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.06
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-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 116791621
3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 82845812
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107652725
3-amino-4-fluoro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79471331
4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61452492
3-amino-4-fluoro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55061064
3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61059985
methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61141111
2-amino-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61116591
3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107091002
4-bromo-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 116528424
3-amino-4-ethyl-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 43257148

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (CID 61114511) is 3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is COCC(C)N(C)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is XYNGMMMVKXGDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O3S/c1-8(7-17-3)14(2)18(15,16)9-4-5-10(12)11(13)6-9/h4-6,8H,7,13H2,1-3H3.
What are the key properties of 3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 276.33 g/mol, XLogP of 1.06, 5 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-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 61114511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).