2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide

C12H18FNO4S2 — CID 43454734

IUPAC2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H18FNO4S2/c1-4-5-9(2)14-20(17,18)12-8-10(19(3,15)16)6-7-11(12)13/h6-9,14H,4-5H2,1-3H3
InChIKeyGYYDYOMEEIHFQS-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.70
Rot. Bonds6

About 2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide

2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 43454734) has the molecular formula C12H18FNO4S2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID43454734
Molecular FormulaC12H18FNO4S2
Molecular Weight323.41 g/mol
Exact Mass323.07
IUPAC Name2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H18FNO4S2/c1-4-5-9(2)14-20(17,18)12-8-10(19(3,15)16)6-7-11(12)13/h6-9,14H,4-5H2,1-3H3
InChIKeyGYYDYOMEEIHFQS-UHFFFAOYSA-N
XLogP1.70
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43455216
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide
CID 104868981
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
2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide
CID 62198995
2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide
CID 61122446
2-fluoro-N-[(2R)-2-hydroxypropyl]-5-methylsulfonylbenzenesulfonamide
CID 83058758
(2R)-2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755904
2,5-dichloro-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 788817
2,5-dichloro-N-pentan-2-ylbenzenesulfonamide
CID 2886118
5-amino-N-butan-2-yl-2-fluorobenzenesulfonamide
CID 43255365
N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 64973761

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide (CID 43454734) is 2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is GYYDYOMEEIHFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S2/c1-4-5-9(2)14-20(17,18)12-8-10(19(3,15)16)6-7-11(12)13/h6-9,14H,4-5H2,1-3H3.
What are the key properties of 2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide?
2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 323.41 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 43454734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).