2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C15H20N6O3S — CID 654021

IUPAC2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1cc(S(=O)(=O)N2CCN3CCCC3C2)ccc1-n1cnnn1
InChIInChI=1S/C15H20N6O3S/c1-24-15-9-13(4-5-14(15)21-11-16-17-18-21)25(22,23)20-8-7-19-6-2-3-12(19)10-20/h4-5,9,11-12H,2-3,6-8,10H2,1H3
InChIKeyDFIBKCJIADHORF-UHFFFAOYSA-N
MW364.43 g/mol
LogP0.14
Rot. Bonds4

About 2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 654021) has the molecular formula C15H20N6O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID654021
Molecular FormulaC15H20N6O3S
Molecular Weight364.43 g/mol
Exact Mass364.13
IUPAC Name2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1cc(S(=O)(=O)N2CCN3CCCC3C2)ccc1-n1cnnn1
InChIInChI=1S/C15H20N6O3S/c1-24-15-9-13(4-5-14(15)21-11-16-17-18-21)25(22,23)20-8-7-19-6-2-3-12(19)10-20/h4-5,9,11-12H,2-3,6-8,10H2,1H3
InChIKeyDFIBKCJIADHORF-UHFFFAOYSA-N
XLogP0.14
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane
CID 858983
3-(4-fluorophenyl)-5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 3225861
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide
CID 1428984
1-methylsulfonyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
CID 23610585
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide
CID 23856941
1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900555
6-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one
CID 95765166
1-(3-methoxyphenyl)-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
CID 1442045
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one
CID 54877089
5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417751

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 654021) is 2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is COc1cc(S(=O)(=O)N2CCN3CCCC3C2)ccc1-n1cnnn1.
What is the InChIKey of 2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is DFIBKCJIADHORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3S/c1-24-15-9-13(4-5-14(15)21-11-16-17-18-21)25(22,23)20-8-7-19-6-2-3-12(19)10-20/h4-5,9,11-12H,2-3,6-8,10H2,1H3.
What are the key properties of 2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 364.43 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 654021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).