2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide

C12H18FNO4S2 — CID 43454692

IUPAC2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H18FNO4S2/c1-5-12(2,3)14-20(17,18)11-8-9(19(4,15)16)6-7-10(11)13/h6-8,14H,5H2,1-4H3
InChIKeyKEZWAMQTBFRQLE-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.70
Rot. Bonds5

About 2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide

2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide (PubChem CID 43454692) has the molecular formula C12H18FNO4S2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide
PubChem CID43454692
Molecular FormulaC12H18FNO4S2
Molecular Weight323.41 g/mol
Exact Mass323.07
IUPAC Name2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H18FNO4S2/c1-5-12(2,3)14-20(17,18)11-8-9(19(4,15)16)6-7-10(11)13/h6-8,14H,5H2,1-4H3
InChIKeyKEZWAMQTBFRQLE-UHFFFAOYSA-N
XLogP1.70
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide (CID 43454692) is 2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide is CCC(C)(C)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide?
The InChIKey is KEZWAMQTBFRQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S2/c1-5-12(2,3)14-20(17,18)11-8-9(19(4,15)16)6-7-10(11)13/h6-8,14H,5H2,1-4H3.
What are the key properties of 2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide?
2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide has a molecular weight of 323.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 43454692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).