2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid

C11H13N3O4S2 — CID 114517795

IUPAC2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(C#N)nc1)C(=O)O
InChIInChI=1S/C11H13N3O4S2/c1-19-5-4-10(11(15)16)14-20(17,18)9-3-2-8(6-12)13-7-9/h2-3,7,10,14H,4-5H2,1H3,(H,15,16)
InChIKeyYXOUEIMWNXNUTC-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.44
Rot. Bonds7

About 2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid

2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 114517795) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID114517795
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC Name2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(C#N)nc1)C(=O)O
InChIInChI=1S/C11H13N3O4S2/c1-19-5-4-10(11(15)16)14-20(17,18)9-3-2-8(6-12)13-7-9/h2-3,7,10,14H,4-5H2,1H3,(H,15,16)
InChIKeyYXOUEIMWNXNUTC-UHFFFAOYSA-N
XLogP0.44
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(6-cyano-3-pyridinyl)sulfonylamino]butanedioic acid
CID 104935609
(2S)-2-[(4-cyano-3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106831491
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 63287865
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 114165907
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43241523
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
methyl 2-[(6-cyano-3-pyridinyl)sulfonylamino]propanoate
CID 114613820
2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43294298
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126

Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 114517795) is 2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1ccc(C#N)nc1)C(=O)O.
What is the InChIKey of 2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is YXOUEIMWNXNUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S2/c1-19-5-4-10(11(15)16)14-20(17,18)9-3-2-8(6-12)13-7-9/h2-3,7,10,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 315.38 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 114517795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).