2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid

C14H18N2O4S — CID 60952156

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCN2CCCC2C1
InChIInChI=1S/C14H18N2O4S/c17-14(18)12-5-1-2-6-13(12)21(19,20)16-9-8-15-7-3-4-11(15)10-16/h1-2,5-6,11H,3-4,7-10H2,(H,17,18)
InChIKeyIAGLUAZFLQMFAH-UHFFFAOYSA-N
MW310.37 g/mol
LogP0.85
Rot. Bonds3

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid (PubChem CID 60952156) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid
PubChem CID60952156
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCN2CCCC2C1
InChIInChI=1S/C14H18N2O4S/c17-14(18)12-5-1-2-6-13(12)21(19,20)16-9-8-15-7-3-4-11(15)10-16/h1-2,5-6,11H,3-4,7-10H2,(H,17,18)
InChIKeyIAGLUAZFLQMFAH-UHFFFAOYSA-N
XLogP0.85
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)phenyl]methanol
CID 79937246
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900577
1-(2-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpiperidine
CID 61046286
8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)quinoline
CID 22202524
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid
CID 72878133
3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 63743648
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one
CID 54877089
2-(2-phenylethylsulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 86768437
2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 124705019

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid (CID 60952156) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid is O=C(O)c1ccccc1S(=O)(=O)N1CCN2CCCC2C1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid?
The InChIKey is IAGLUAZFLQMFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-14(18)12-5-1-2-6-13(12)21(19,20)16-9-8-15-7-3-4-11(15)10-16/h1-2,5-6,11H,3-4,7-10H2,(H,17,18).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid has a molecular weight of 310.37 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid is sourced from PubChem (CID 60952156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).