2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid

C12H17N3O5S — CID 79322489

IUPAC2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
SMILESCS(=O)(=O)N1CCN(C(=O)c2cccn2CC(=O)O)CC1
InChIInChI=1S/C12H17N3O5S/c1-21(19,20)15-7-5-13(6-8-15)12(18)10-3-2-4-14(10)9-11(16)17/h2-4H,5-9H2,1H3,(H,16,17)
InChIKeyOQXSIOCCBNCGMV-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.71
Rot. Bonds4

About 2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid

2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid (PubChem CID 79322489) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
PubChem CID79322489
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
SMILESCS(=O)(=O)N1CCN(C(=O)c2cccn2CC(=O)O)CC1
InChIInChI=1S/C12H17N3O5S/c1-21(19,20)15-7-5-13(6-8-15)12(18)10-3-2-4-14(10)9-11(16)17/h2-4H,5-9H2,1H3,(H,16,17)
InChIKeyOQXSIOCCBNCGMV-UHFFFAOYSA-N
XLogP-0.71
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-tert-butylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79321939
2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 79322304
2-[2-(3-hydroxypyrrolidine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79331961
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid
CID 79321915
2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79322507
[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone
CID 55561349
2-[2-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 114799242
5-(4-methylsulfonylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
CID 60721956
3-[4-(1-ethylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43638916
(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1244172
(4-methylsulfonylpiperazin-1-yl)-(3-phenylimidazol-4-yl)methanone
CID 51252246
2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid
CID 79325233

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid (CID 79322489) is 2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid is CS(=O)(=O)N1CCN(C(=O)c2cccn2CC(=O)O)CC1.
What is the InChIKey of 2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid?
The InChIKey is OQXSIOCCBNCGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-21(19,20)15-7-5-13(6-8-15)12(18)10-3-2-4-14(10)9-11(16)17/h2-4H,5-9H2,1H3,(H,16,17).
What are the key properties of 2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid?
2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid has a molecular weight of 315.35 g/mol, XLogP of -0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79322489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).