2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid

C16H17ClN2O4S — CID 59486382

IUPAC2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCn3cccc3C2CC(=O)O)cc1Cl
InChIInChI=1S/C16H17ClN2O4S/c1-11-4-5-12(9-13(11)17)24(22,23)19-8-7-18-6-2-3-14(18)15(19)10-16(20)21/h2-6,9,15H,7-8,10H2,1H3,(H,20,21)
InChIKeySLBBRVHCLSDVTD-UHFFFAOYSA-N
MW368.84 g/mol
LogP2.67
Rot. Bonds4

About 2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid

2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid (PubChem CID 59486382) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid
PubChem CID59486382
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Name2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCn3cccc3C2CC(=O)O)cc1Cl
InChIInChI=1S/C16H17ClN2O4S/c1-11-4-5-12(9-13(11)17)24(22,23)19-8-7-18-6-2-3-14(18)15(19)10-16(20)21/h2-6,9,15H,7-8,10H2,1H3,(H,20,21)
InChIKeySLBBRVHCLSDVTD-UHFFFAOYSA-N
XLogP2.67
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-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-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 46908987
2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid
CID 59486431
2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 67135386
2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 110646847
N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide
CID 67135178
[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methanol
CID 59486405
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone
CID 67135711
(2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine
CID 98855875
2-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
CID 69319727
2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61371093
N-[4-[[(1R)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 7386954
2-(3,4-dimethoxyphenyl)sulfonyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830363

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid?
The IUPAC name of 2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid (CID 59486382) is 2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CCn3cccc3C2CC(=O)O)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid?
The InChIKey is SLBBRVHCLSDVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c1-11-4-5-12(9-13(11)17)24(22,23)19-8-7-18-6-2-3-14(18)15(19)10-16(20)21/h2-6,9,15H,7-8,10H2,1H3,(H,20,21).
What are the key properties of 2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid?
2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid has a molecular weight of 368.84 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid is sourced from PubChem (CID 59486382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).