2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid

C12H14Cl3NO4S — CID 43470072

IUPAC2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl3NO4S/c1-2-3-4-10(12(17)18)16-21(19,20)11-8(14)5-7(13)6-9(11)15/h5-6,10,16H,2-4H2,1H3,(H,17,18)
InChIKeyPKLGEWZZVYPSDT-UHFFFAOYSA-N
MW374.67 g/mol
LogP3.57
Rot. Bonds7

About 2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid

2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid (PubChem CID 43470072) has the molecular formula C12H14Cl3NO4S and a molecular weight of 374.67 g/mol. Its IUPAC name is 2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid
PubChem CID43470072
Molecular FormulaC12H14Cl3NO4S
Molecular Weight374.67 g/mol
Exact Mass372.97
IUPAC Name2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl3NO4S/c1-2-3-4-10(12(17)18)16-21(19,20)11-8(14)5-7(13)6-9(11)15/h5-6,10,16H,2-4H2,1H3,(H,17,18)
InChIKeyPKLGEWZZVYPSDT-UHFFFAOYSA-N
XLogP3.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanoic acid
CID 104935094
4-hydroxy-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanoic acid
CID 61244228
2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]pentanoic acid
CID 43631162
(2S)-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanedioic acid
CID 112733165
2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716
(2R)-2-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 93252465
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
2-[[5-chloro-2-(difluoromethoxy)phenyl]sulfonylamino]hexanoic acid
CID 122101400
(2S)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]hexanoic acid
CID 122070573
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
(2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]pentanoic acid
CID 104935403
2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid
CID 20610235

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid?
The IUPAC name of 2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid (CID 43470072) is 2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for 2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid is CCCCC(NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid?
The InChIKey is PKLGEWZZVYPSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO4S/c1-2-3-4-10(12(17)18)16-21(19,20)11-8(14)5-7(13)6-9(11)15/h5-6,10,16H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid?
2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid has a molecular weight of 374.67 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 43470072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).