2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide

C12H18FNO5S2 — CID 43574727

IUPAC2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCO)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H18FNO5S2/c1-9(2)14(6-7-15)21(18,19)12-8-10(20(3,16)17)4-5-11(12)13/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyDBRMISQXMGVTOE-UHFFFAOYSA-N
MW339.41 g/mol
LogP0.62
Rot. Bonds6

About 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide

2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 43574727) has the molecular formula C12H18FNO5S2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide
PubChem CID43574727
Molecular FormulaC12H18FNO5S2
Molecular Weight339.41 g/mol
Exact Mass339.06
IUPAC Name2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCO)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H18FNO5S2/c1-9(2)14(6-7-15)21(18,19)12-8-10(20(3,16)17)4-5-11(12)13/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyDBRMISQXMGVTOE-UHFFFAOYSA-N
XLogP0.62
TPSA91.75 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 ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide (CID 43574727) is 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCO)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is DBRMISQXMGVTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO5S2/c1-9(2)14(6-7-15)21(18,19)12-8-10(20(3,16)17)4-5-11(12)13/h4-5,8-9,15H,6-7H2,1-3H3.
What are the key properties of 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide?
2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 339.41 g/mol, XLogP of 0.62, 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-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 43574727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).