2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid

C14H21NO4S — CID 60640613

IUPAC2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)c1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-4-5-6-13(14(16)17)15-20(18,19)12-8-10(2)7-11(3)9-12/h7-9,13,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyWOELKNKTOBXELS-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.23
Rot. Bonds7

About 2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid

2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid (PubChem CID 60640613) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
PubChem CID60640613
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)c1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-4-5-6-13(14(16)17)15-20(18,19)12-8-10(2)7-11(3)9-12/h7-9,13,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyWOELKNKTOBXELS-UHFFFAOYSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244974
2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid
CID 81086194
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]pentanoic acid
CID 93252503
(2R)-2-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 93252465
2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716
2-(furan-3-ylsulfonylamino)hexanoic acid
CID 120968679
2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid
CID 122070000
(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid
CID 104934769
2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
CID 91901067
2-[(3-acetylphenyl)sulfonylamino]hexanoic acid
CID 43386720
2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid
CID 43470072
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
CID 3796406

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid?
The IUPAC name of 2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid (CID 60640613) is 2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for 2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid is CCCCC(NS(=O)(=O)c1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid?
The InChIKey is WOELKNKTOBXELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-5-6-13(14(16)17)15-20(18,19)12-8-10(2)7-11(3)9-12/h7-9,13,15H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid?
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 60640613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).