4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid

C10H15NO4S — CID 155026416

IUPAC4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(S(=O)(=O)C(C)C)c1C
InChIInChI=1S/C10H15NO4S/c1-6(2)16(14,15)11-5-9(10(12)13)7(3)8(11)4/h5-6H,1-4H3,(H,12,13)
InChIKeyYMJQEWFXPHMFMJ-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.39
Rot. Bonds3

About 4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid

4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid (PubChem CID 155026416) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid
PubChem CID155026416
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(S(=O)(=O)C(C)C)c1C
InChIInChI=1S/C10H15NO4S/c1-6(2)16(14,15)11-5-9(10(12)13)7(3)8(11)4/h5-6H,1-4H3,(H,12,13)
InChIKeyYMJQEWFXPHMFMJ-UHFFFAOYSA-N
XLogP1.39
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid (CID 155026416) is 4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)cn(S(=O)(=O)C(C)C)c1C.
What is the InChIKey of 4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid?
The InChIKey is YMJQEWFXPHMFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-6(2)16(14,15)11-5-9(10(12)13)7(3)8(11)4/h5-6H,1-4H3,(H,12,13).
What are the key properties of 4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid?
4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid has a molecular weight of 245.30 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-propan-2-ylsulfonylpyrrole-3-carboxylic acid is sourced from PubChem (CID 155026416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).