4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid

C10H20N2O6S2 — CID 43094874

IUPAC4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NS(=O)(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C10H20N2O6S2/c1-19(15,16)8-5-9(10(13)14)11-20(17,18)12-6-3-2-4-7-12/h9,11H,2-8H2,1H3,(H,13,14)
InChIKeyQASHBISRXUVRDL-UHFFFAOYSA-N
MW328.41 g/mol
LogP-0.81
Rot. Bonds7

About 4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid

4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid (PubChem CID 43094874) has the molecular formula C10H20N2O6S2 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid
PubChem CID43094874
Molecular FormulaC10H20N2O6S2
Molecular Weight328.41 g/mol
Exact Mass328.08
IUPAC Name4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NS(=O)(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C10H20N2O6S2/c1-19(15,16)8-5-9(10(13)14)11-20(17,18)12-6-3-2-4-7-12/h9,11H,2-8H2,1H3,(H,13,14)
InChIKeyQASHBISRXUVRDL-UHFFFAOYSA-N
XLogP-0.81
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 43110816
(2S)-4-hydroxy-2-(piperidin-1-ylsulfonylamino)butanoic acid
CID 104935080
(2S)-4-hydroxy-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 104934949
2-(piperidin-1-ylsulfonylamino)butanoic acid
CID 43470014
2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 43470011
(2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid
CID 28783951
2-[(2-methylpiperidin-1-yl)sulfonylamino]-4-methylsulfonylbutanoic acid
CID 43094969
4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid
CID 80540504
2-[(4-methylpiperidin-1-yl)sulfonylamino]pentanoic acid
CID 43631191
2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 80540441
(2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid
CID 104935653
4-hydroxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]butanoic acid
CID 61244989

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid (CID 43094874) is 4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid is CS(=O)(=O)CCC(NS(=O)(=O)N1CCCCC1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid?
The InChIKey is QASHBISRXUVRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O6S2/c1-19(15,16)8-5-9(10(13)14)11-20(17,18)12-6-3-2-4-7-12/h9,11H,2-8H2,1H3,(H,13,14).
What are the key properties of 4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid?
4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid has a molecular weight of 328.41 g/mol, XLogP of -0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 43094874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).