2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide

C11H16FNO5S2 — CID 104551660

IUPAC2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide
SMILESCC(CO)N(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C11H16FNO5S2/c1-8(7-14)13(2)20(17,18)11-6-9(19(3,15)16)4-5-10(11)12/h4-6,8,14H,7H2,1-3H3
InChIKeyJGDHPYYTPXZOGH-UHFFFAOYSA-N
MW325.38 g/mol
LogP0.23
Rot. Bonds5

About 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide

2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide (PubChem CID 104551660) has the molecular formula C11H16FNO5S2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide
PubChem CID104551660
Molecular FormulaC11H16FNO5S2
Molecular Weight325.38 g/mol
Exact Mass325.05
IUPAC Name2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide
SMILESCC(CO)N(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C11H16FNO5S2/c1-8(7-14)13(2)20(17,18)11-6-9(19(3,15)16)4-5-10(11)12/h4-6,8,14H,7H2,1-3H3
InChIKeyJGDHPYYTPXZOGH-UHFFFAOYSA-N
XLogP0.23
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide (CID 104551660) is 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide is CC(CO)N(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide?
The InChIKey is JGDHPYYTPXZOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO5S2/c1-8(7-14)13(2)20(17,18)11-6-9(19(3,15)16)4-5-10(11)12/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide?
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide has a molecular weight of 325.38 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 104551660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).