methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate

C16H18N2O4S — CID 4877776

IUPACmethyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCn2cccc2C1C
InChIInChI=1S/C16H18N2O4S/c1-12-14-7-5-9-17(14)10-11-18(12)23(20,21)15-8-4-3-6-13(15)16(19)22-2/h3-9,12H,10-11H2,1-2H3
InChIKeyXBVYCOZDUJORJO-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.04
Rot. Bonds3

About methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate

methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate (PubChem CID 4877776) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate
PubChem CID4877776
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCn2cccc2C1C
InChIInChI=1S/C16H18N2O4S/c1-12-14-7-5-9-17(14)10-11-18(12)23(20,21)15-8-4-3-6-13(15)16(19)22-2/h3-9,12H,10-11H2,1-2H3
InChIKeyXBVYCOZDUJORJO-UHFFFAOYSA-N
XLogP2.04
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate with MolForge

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Related Compounds

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1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone
CID 4803636
1-[4-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone
CID 4803637
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
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Methyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 9414405
methyl 1-methyl-4-{[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl}-1H-pyrrole-2-carboxylate
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Ethyl 4-({4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}sulfonyl)benzoate
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Methyl 4-{1-methyl-4-[(4-methylpiperidin-1-YL)sulfonyl]-1H-pyrrole-2-amido}benzoate
CID 16029022
methyl 4-[(4-benzylpiperazin-1-yl)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 22515682
ethyl 4-[(4-benzylpiperazin-1-yl)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 22515772
methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate?
The IUPAC name of methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate (CID 4877776) is methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate?
The canonical SMILES for methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCn2cccc2C1C.
What is the InChIKey of methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate?
The InChIKey is XBVYCOZDUJORJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-12-14-7-5-9-17(14)10-11-18(12)23(20,21)15-8-4-3-6-13(15)16(19)22-2/h3-9,12H,10-11H2,1-2H3.
What are the key properties of methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate?
methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate has a molecular weight of 334.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate is sourced from PubChem (CID 4877776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).