2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide

C12H18FNO5S2 — CID 104760016

IUPAC2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
SMILESCOC(C)(C)CNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H18FNO5S2/c1-12(2,19-3)8-14-21(17,18)11-7-9(20(4,15)16)5-6-10(11)13/h5-7,14H,8H2,1-4H3
InChIKeyRHLOIRKFCOUWFE-UHFFFAOYSA-N
MW339.41 g/mol
LogP0.93
Rot. Bonds6

About 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide

2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide (PubChem CID 104760016) has the molecular formula C12H18FNO5S2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
PubChem CID104760016
Molecular FormulaC12H18FNO5S2
Molecular Weight339.41 g/mol
Exact Mass339.06
IUPAC Name2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
SMILESCOC(C)(C)CNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H18FNO5S2/c1-12(2,19-3)8-14-21(17,18)11-7-9(20(4,15)16)5-6-10(11)13/h5-7,14H,8H2,1-4H3
InChIKeyRHLOIRKFCOUWFE-UHFFFAOYSA-N
XLogP0.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106079864
2-fluoro-5-methylsulfonyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60918249
2-fluoro-N-[(2R)-2-hydroxypropyl]-5-methylsulfonylbenzenesulfonamide
CID 83058758
N-(2-ethoxyethyl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 43591361
3-fluoro-5-[(2-methoxy-2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 104655092
N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 64973761
N-(2,3-dihydroxypropyl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 66177540
2-fluoro-N-(3-hydroxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 65034606
2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465537
4-amino-3-bromo-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 113449858
3-bromo-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 115650781
4-(3-aminopropyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 106079938

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide (CID 104760016) is 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide is COC(C)(C)CNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide?
The InChIKey is RHLOIRKFCOUWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO5S2/c1-12(2,19-3)8-14-21(17,18)11-7-9(20(4,15)16)5-6-10(11)13/h5-7,14H,8H2,1-4H3.
What are the key properties of 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide?
2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide has a molecular weight of 339.41 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 104760016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).