3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid

C12H15ClFNO4S — CID 81066352

IUPAC3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)c1ccc(Cl)cc1F)CC(=O)O
InChIInChI=1S/C12H15ClFNO4S/c1-2-8(5-12(16)17)7-15-20(18,19)11-4-3-9(13)6-10(11)14/h3-4,6,8,15H,2,5,7H2,1H3,(H,16,17)
InChIKeyWONTUMOYKHGUSZ-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.26
Rot. Bonds7

About 3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid

3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid (PubChem CID 81066352) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is 3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid
PubChem CID81066352
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)c1ccc(Cl)cc1F)CC(=O)O
InChIInChI=1S/C12H15ClFNO4S/c1-2-8(5-12(16)17)7-15-20(18,19)11-4-3-9(13)6-10(11)14/h3-4,6,8,15H,2,5,7H2,1H3,(H,16,17)
InChIKeyWONTUMOYKHGUSZ-UHFFFAOYSA-N
XLogP2.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid
CID 81066946
N-(2-ethylbutyl)-2,4-difluorobenzenesulfonamide
CID 84547716
4-chloro-2-fluoro-N-(2-hydroxy-3-methylbutyl)benzenesulfonamide
CID 115755068
3-[[(3,4-dichlorophenyl)sulfonylamino]methyl]pentanoic acid
CID 81066204
3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81066818
3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 104936574
3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81320151
2,4-difluoro-N-(2-hydroxybutyl)benzenesulfonamide
CID 5018850
4-chloro-2-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616583
3-[(4-chloro-2-fluorophenyl)sulfonylamino]-N-methylpropanamide
CID 47062283
2-chloro-N-(2-ethyl-4-hydroxybutyl)-5-fluorobenzenesulfonamide
CID 115701461
propan-2-yl 3-[(4-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 47121966

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid (CID 81066352) is 3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid is CCC(CNS(=O)(=O)c1ccc(Cl)cc1F)CC(=O)O.
What is the InChIKey of 3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid?
The InChIKey is WONTUMOYKHGUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-2-8(5-12(16)17)7-15-20(18,19)11-4-3-9(13)6-10(11)14/h3-4,6,8,15H,2,5,7H2,1H3,(H,16,17).
What are the key properties of 3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid?
3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid has a molecular weight of 323.77 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid is sourced from PubChem (CID 81066352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).