(2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid

C12H15N3O4S — CID 107144955

IUPAC(2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1cccnc1C#N)C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-2-3-5-9(12(16)17)15-20(18,19)11-6-4-7-14-10(11)8-13/h4,6-7,9,15H,2-3,5H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyFLZSMQINFRCAJD-VIFPVBQESA-N
MW297.34 g/mol
LogP0.87
Rot. Bonds7

About (2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid

(2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid (PubChem CID 107144955) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid
PubChem CID107144955
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1cccnc1C#N)C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-2-3-5-9(12(16)17)15-20(18,19)11-6-4-7-14-10(11)8-13/h4,6-7,9,15H,2-3,5H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyFLZSMQINFRCAJD-VIFPVBQESA-N
XLogP0.87
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-cyano-3-pyridinyl)sulfonylamino]-5-methoxypentanoic acid
CID 106593407
2-cyano-N-octan-4-ylpyridine-3-sulfonamide
CID 106546437
2-[(2-cyanophenyl)sulfonylamino]hexanoic acid
CID 43386741
3-[(2-cyano-3-pyridinyl)sulfonylamino]butanoic acid
CID 106593255
(2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid
CID 104934664
2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)pyridine-3-sulfonamide
CID 106546179
2-cyano-N-(4-methoxybutan-2-yl)pyridine-3-sulfonamide
CID 106545893
2-cyano-N-(4-methylsulfanylbutan-2-yl)pyridine-3-sulfonamide
CID 106546133
N-tert-butyl-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanamide
CID 106545736
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
CID 104934694
2-cyano-N-(4-hydroxy-1-methoxybutan-2-yl)pyridine-3-sulfonamide
CID 106546616
3-[(2-cyano-3-pyridinyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 106593434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid (CID 107144955) is (2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid is CCCC[C@H](NS(=O)(=O)c1cccnc1C#N)C(=O)O.
What is the InChIKey of (2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid?
The InChIKey is FLZSMQINFRCAJD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-2-3-5-9(12(16)17)15-20(18,19)11-6-4-7-14-10(11)8-13/h4,6-7,9,15H,2-3,5H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid?
(2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid has a molecular weight of 297.34 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 107144955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).