3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid

C11H15N3O5S — CID 81427909

IUPAC3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N1CCNC(=O)C1
InChIInChI=1S/C11H15N3O5S/c1-6-9(11(16)17)13-7(2)10(6)20(18,19)14-4-3-12-8(15)5-14/h13H,3-5H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyHZXVELZKRCXNRH-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.55
Rot. Bonds3

About 3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid (PubChem CID 81427909) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
PubChem CID81427909
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N1CCNC(=O)C1
InChIInChI=1S/C11H15N3O5S/c1-6-9(11(16)17)13-7(2)10(6)20(18,19)14-4-3-12-8(15)5-14/h13H,3-5H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyHZXVELZKRCXNRH-UHFFFAOYSA-N
XLogP-0.55
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid (CID 81427909) is 3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N1CCNC(=O)C1.
What is the InChIKey of 3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is HZXVELZKRCXNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-6-9(11(16)17)13-7(2)10(6)20(18,19)14-4-3-12-8(15)5-14/h13H,3-5H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81427909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).