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

C9H18N2O6S2 — CID 43110816

IUPAC4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NS(=O)(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C9H18N2O6S2/c1-18(14,15)7-4-8(9(12)13)10-19(16,17)11-5-2-3-6-11/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyAURXNGZSZNXJEW-UHFFFAOYSA-N
MW314.39 g/mol
LogP-1.20
Rot. Bonds7

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

4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid (PubChem CID 43110816) has the molecular formula C9H18N2O6S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
PubChem CID43110816
Molecular FormulaC9H18N2O6S2
Molecular Weight314.39 g/mol
Exact Mass314.06
IUPAC Name4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NS(=O)(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C9H18N2O6S2/c1-18(14,15)7-4-8(9(12)13)10-19(16,17)11-5-2-3-6-11/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyAURXNGZSZNXJEW-UHFFFAOYSA-N
XLogP-1.20
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid
CID 43094874
(2S)-4-hydroxy-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 104934949
(2S)-4-hydroxy-2-(piperidin-1-ylsulfonylamino)butanoic acid
CID 104935080
2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 43470011
2-[(2-methylpiperidin-1-yl)sulfonylamino]-4-methylsulfonylbutanoic acid
CID 43094969
2-(piperidin-1-ylsulfonylamino)butanoic acid
CID 43470014
(2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid
CID 28783951
2-[(4-methylpiperidin-1-yl)sulfonylamino]pentanoic acid
CID 43631191
2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 80540441
4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid
CID 80540504
(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-(pyrrolidin-1-ylsulfonylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid (CID 43110816) is 4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid is CS(=O)(=O)CCC(NS(=O)(=O)N1CCCC1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid?
The InChIKey is AURXNGZSZNXJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S2/c1-18(14,15)7-4-8(9(12)13)10-19(16,17)11-5-2-3-6-11/h8,10H,2-7H2,1H3,(H,12,13).
What are the key properties of 4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid?
4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid has a molecular weight of 314.39 g/mol, XLogP of -1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 43110816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).