2-[(3-acetylphenyl)sulfonylamino]hexanoic acid

C14H19NO5S — CID 43386720

IUPAC2-[(3-acetylphenyl)sulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)c1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-4-8-13(14(17)18)15-21(19,20)12-7-5-6-11(9-12)10(2)16/h5-7,9,13,15H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyHUIKVDMEKFWLPR-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.81
Rot. Bonds8

About 2-[(3-acetylphenyl)sulfonylamino]hexanoic acid

2-[(3-acetylphenyl)sulfonylamino]hexanoic acid (PubChem CID 43386720) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(3-acetylphenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-acetylphenyl)sulfonylamino]hexanoic acid
PubChem CID43386720
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[(3-acetylphenyl)sulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)c1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-4-8-13(14(17)18)15-21(19,20)12-7-5-6-11(9-12)10(2)16/h5-7,9,13,15H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyHUIKVDMEKFWLPR-UHFFFAOYSA-N
XLogP1.81
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-hexan-2-ylbenzenesulfonamide
CID 62200637
2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716
(2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid
CID 28538089
2-[(3-methoxycarbonylphenyl)sulfonylamino]pentanoic acid
CID 43631243
3-acetyl-N-hexan-3-ylbenzenesulfonamide
CID 55031108
(2R)-2-[(3-acetylphenyl)sulfonylamino]propanoic acid
CID 29049479
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801
2-[(3-chlorophenyl)sulfonylamino]pentanoic acid
CID 43631155
3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106898891
2-[(3-acetylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 43080124
3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501743

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetylphenyl)sulfonylamino]hexanoic acid?
The IUPAC name of 2-[(3-acetylphenyl)sulfonylamino]hexanoic acid (CID 43386720) is 2-[(3-acetylphenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 2-[(3-acetylphenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for 2-[(3-acetylphenyl)sulfonylamino]hexanoic acid is CCCCC(NS(=O)(=O)c1cccc(C(C)=O)c1)C(=O)O.
What is the InChIKey of 2-[(3-acetylphenyl)sulfonylamino]hexanoic acid?
The InChIKey is HUIKVDMEKFWLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-4-8-13(14(17)18)15-21(19,20)12-7-5-6-11(9-12)10(2)16/h5-7,9,13,15H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-acetylphenyl)sulfonylamino]hexanoic acid?
2-[(3-acetylphenyl)sulfonylamino]hexanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetylphenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 43386720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).