2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide

C11H16FNO5S2 — CID 104868981

IUPAC2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C11H16FNO5S2/c1-3-8(7-14)13-20(17,18)11-6-9(19(2,15)16)4-5-10(11)12/h4-6,8,13-14H,3,7H2,1-2H3/t8-/m1/s1
InChIKeyTXTMIZZTXMVDHM-MRVPVSSYSA-N
MW325.38 g/mol
LogP0.28
Rot. Bonds6

About 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide

2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide (PubChem CID 104868981) has the molecular formula C11H16FNO5S2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide
PubChem CID104868981
Molecular FormulaC11H16FNO5S2
Molecular Weight325.38 g/mol
Exact Mass325.05
IUPAC Name2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C11H16FNO5S2/c1-3-8(7-14)13-20(17,18)11-6-9(19(2,15)16)4-5-10(11)12/h4-6,8,13-14H,3,7H2,1-2H3/t8-/m1/s1
InChIKeyTXTMIZZTXMVDHM-MRVPVSSYSA-N
XLogP0.28
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93081189
(2R)-2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755904
2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide
CID 43454734
2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide
CID 61122446
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
2-fluoro-N-(3-hydroxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 65034606
N-(2,3-dihydroxypropyl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 66177540
N-(1-chloro-3-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 79262394
2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide
CID 107860278
3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43455216
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 107213678

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide (CID 104868981) is 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide is CC[C@H](CO)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide?
The InChIKey is TXTMIZZTXMVDHM-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16FNO5S2/c1-3-8(7-14)13-20(17,18)11-6-9(19(2,15)16)4-5-10(11)12/h4-6,8,13-14H,3,7H2,1-2H3/t8-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide?
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide has a molecular weight of 325.38 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 104868981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).