2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid

C17H19ClN2O5S — CID 59486431

IUPAC2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCn2cccc2C1COCC(=O)O
InChIInChI=1S/C17H19ClN2O5S/c1-12-4-2-5-13(18)17(12)26(23,24)20-9-8-19-7-3-6-14(19)15(20)10-25-11-16(21)22/h2-7,15H,8-11H2,1H3,(H,21,22)
InChIKeyDDWSPEZUYDYBMV-UHFFFAOYSA-N
MW398.87 g/mol
LogP2.30
Rot. Bonds6

About 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid

2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid (PubChem CID 59486431) has the molecular formula C17H19ClN2O5S and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid
PubChem CID59486431
Molecular FormulaC17H19ClN2O5S
Molecular Weight398.87 g/mol
Exact Mass398.07
IUPAC Name2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCn2cccc2C1COCC(=O)O
InChIInChI=1S/C17H19ClN2O5S/c1-12-4-2-5-13(18)17(12)26(23,24)20-9-8-19-7-3-6-14(19)15(20)10-25-11-16(21)22/h2-7,15H,8-11H2,1H3,(H,21,22)
InChIKeyDDWSPEZUYDYBMV-UHFFFAOYSA-N
XLogP2.30
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid?
The IUPAC name of 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid (CID 59486431) is 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid is Cc1cccc(Cl)c1S(=O)(=O)N1CCn2cccc2C1COCC(=O)O.
What is the InChIKey of 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid?
The InChIKey is DDWSPEZUYDYBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5S/c1-12-4-2-5-13(18)17(12)26(23,24)20-9-8-19-7-3-6-14(19)15(20)10-25-11-16(21)22/h2-7,15H,8-11H2,1H3,(H,21,22).
What are the key properties of 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid?
2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid has a molecular weight of 398.87 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetic acid is sourced from PubChem (CID 59486431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).