4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid

C13H20N2O5S — CID 43644635

IUPAC4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC1COCCN1S(=O)(=O)c1cc(C(=O)O)n(C(C)C)c1
InChIInChI=1S/C13H20N2O5S/c1-9(2)14-7-11(6-12(14)13(16)17)21(18,19)15-4-5-20-8-10(15)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyGMMCDYBXLLLPKH-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.18
Rot. Bonds4

About 4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid

4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid (PubChem CID 43644635) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
PubChem CID43644635
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC1COCCN1S(=O)(=O)c1cc(C(=O)O)n(C(C)C)c1
InChIInChI=1S/C13H20N2O5S/c1-9(2)14-7-11(6-12(14)13(16)17)21(18,19)15-4-5-20-8-10(15)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyGMMCDYBXLLLPKH-UHFFFAOYSA-N
XLogP1.18
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-[(3R)-3-methylmorpholin-4-yl]sulfonylpyrrole-2-carboxylic acid
CID 93044965
4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 107215988
1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 43644167
4-piperidin-1-ylsulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644293
4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 61402858
(E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid
CID 106773963
4-(3-hydroxypyrrolidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 62941698
2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43542002
2-[4-(3-methylmorpholin-4-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43542000
3-(3-methylmorpholin-4-yl)sulfonyl-N-propan-2-ylbenzamide
CID 110343522
4-(4-chlorophenyl)sulfonyl-3-methylmorpholine
CID 47171390
5-[(3R)-3-methylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 106773973

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid (CID 43644635) is 4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid is CC1COCCN1S(=O)(=O)c1cc(C(=O)O)n(C(C)C)c1.
What is the InChIKey of 4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is GMMCDYBXLLLPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-9(2)14-7-11(6-12(14)13(16)17)21(18,19)15-4-5-20-8-10(15)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid?
4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 43644635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).