4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid

C9H14N2O6S2 — CID 43294343

IUPAC4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NS(=O)(=O)c1cc[nH]c1)C(=O)O
InChIInChI=1S/C9H14N2O6S2/c1-18(14,15)5-3-8(9(12)13)11-19(16,17)7-2-4-10-6-7/h2,4,6,8,10-11H,3,5H2,1H3,(H,12,13)
InChIKeyLDBNMDCSXIASAM-UHFFFAOYSA-N
MW310.35 g/mol
LogP-0.82
Rot. Bonds7

About 4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid

4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid (PubChem CID 43294343) has the molecular formula C9H14N2O6S2 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
PubChem CID43294343
Molecular FormulaC9H14N2O6S2
Molecular Weight310.35 g/mol
Exact Mass310.03
IUPAC Name4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NS(=O)(=O)c1cc[nH]c1)C(=O)O
InChIInChI=1S/C9H14N2O6S2/c1-18(14,15)5-3-8(9(12)13)11-19(16,17)7-2-4-10-6-7/h2,4,6,8,10-11H,3,5H2,1H3,(H,12,13)
InChIKeyLDBNMDCSXIASAM-UHFFFAOYSA-N
XLogP-0.82
TPSA133.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid (CID 43294343) is 4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid is CS(=O)(=O)CCC(NS(=O)(=O)c1cc[nH]c1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid?
The InChIKey is LDBNMDCSXIASAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O6S2/c1-18(14,15)5-3-8(9(12)13)11-19(16,17)7-2-4-10-6-7/h2,4,6,8,10-11H,3,5H2,1H3,(H,12,13).
What are the key properties of 4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid?
4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid has a molecular weight of 310.35 g/mol, XLogP of -0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 43294343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).