4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid

C13H20N2O5S — CID 107214986

IUPAC4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CCCC(CCO)C2)cc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-14-9-11(7-12(14)13(17)18)21(19,20)15-5-2-3-10(8-15)4-6-16/h7,9-10,16H,2-6,8H2,1H3,(H,17,18)
InChIKeyBCZAKBWXNQTSDB-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.51
Rot. Bonds5

About 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid

4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 107214986) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
PubChem CID107214986
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CCCC(CCO)C2)cc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-14-9-11(7-12(14)13(17)18)21(19,20)15-5-2-3-10(8-15)4-6-16/h7,9-10,16H,2-6,8H2,1H3,(H,17,18)
InChIKeyBCZAKBWXNQTSDB-UHFFFAOYSA-N
XLogP0.51
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 16780683
4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid
CID 99603317
4-(3-aminopyrrolidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 55029596
1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 63623741
2-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 55064427
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzamide
CID 62357804
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107214999
4-(3-aminopiperidin-1-yl)sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 43605489
4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 60951652
2-[1-[(2-amino-4-pyridinyl)sulfonyl]piperidin-3-yl]ethanol
CID 107228635
2-[1-[3-(1-aminoethyl)phenyl]sulfonylpiperidin-3-yl]ethanol
CID 107227828
4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 16780059

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid (CID 107214986) is 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid is Cn1cc(S(=O)(=O)N2CCCC(CCO)C2)cc1C(=O)O.
What is the InChIKey of 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is BCZAKBWXNQTSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-14-9-11(7-12(14)13(17)18)21(19,20)15-5-2-3-10(8-15)4-6-16/h7,9-10,16H,2-6,8H2,1H3,(H,17,18).
What are the key properties of 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid?
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 107214986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).