(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid

C12H15N3O4S2 — CID 104934694

IUPAC(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)O
InChIInChI=1S/C12H15N3O4S2/c1-2-3-5-9(12(16)17)15-21(18,19)10-7-4-6-8-11(10)14-20-13-8/h4,6-7,9,15H,2-3,5H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyYCZYCZZEBRAEJM-VIFPVBQESA-N
MW329.40 g/mol
LogP1.61
Rot. Bonds7

About (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid

(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid (PubChem CID 104934694) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
PubChem CID104934694
Molecular FormulaC12H15N3O4S2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC Name(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)O
InChIInChI=1S/C12H15N3O4S2/c1-2-3-5-9(12(16)17)15-21(18,19)10-7-4-6-8-11(10)14-20-13-8/h4,6-7,9,15H,2-3,5H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyYCZYCZZEBRAEJM-VIFPVBQESA-N
XLogP1.61
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
CID 136539877
(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
CID 6924494
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethylphenyl)-3-phenylpropanamide
CID 20856845
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetamide
CID 22109591
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
2-[(2-cyanophenyl)sulfonylamino]hexanoic acid
CID 43386741
2-(naphthalen-1-ylsulfonylamino)octanoic acid
CID 102208300
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
CID 2342094
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid?
The IUPAC name of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid (CID 104934694) is (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid is CCCC[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)O.
What is the InChIKey of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid?
The InChIKey is YCZYCZZEBRAEJM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O4S2/c1-2-3-5-9(12(16)17)15-21(18,19)10-7-4-6-8-11(10)14-20-13-8/h4,6-7,9,15H,2-3,5H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid?
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid has a molecular weight of 329.40 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid is sourced from PubChem (CID 104934694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).