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

C14H19BrN2O3S — CID 79935973

IUPAC[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol
SMILESO=S(=O)(c1cc(CO)ccc1Br)N1CCN2CCCC2C1
InChIInChI=1S/C14H19BrN2O3S/c15-13-4-3-11(10-18)8-14(13)21(19,20)17-7-6-16-5-1-2-12(16)9-17/h3-4,8,12,18H,1-2,5-7,9-10H2
InChIKeySKTBNKCNPCQBLI-UHFFFAOYSA-N
MW375.29 g/mol
LogP1.41
Rot. Bonds3

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

[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol (PubChem CID 79935973) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol.

Molecular Properties

Compound Name[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol
PubChem CID79935973
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol
SMILESO=S(=O)(c1cc(CO)ccc1Br)N1CCN2CCCC2C1
InChIInChI=1S/C14H19BrN2O3S/c15-13-4-3-11(10-18)8-14(13)21(19,20)17-7-6-16-5-1-2-12(16)9-17/h3-4,8,12,18H,1-2,5-7,9-10H2
InChIKeySKTBNKCNPCQBLI-UHFFFAOYSA-N
XLogP1.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3-fluorophenyl]methanol
CID 79935876
[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)phenyl]methanol
CID 79937525
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)phenyl]methanol
CID 79937246
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline
CID 61104944
[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol
CID 79935533
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid
CID 60952156
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromoaniline
CID 63150919
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
[1-(5-amino-2-bromophenyl)sulfonylpiperidin-3-yl]methanol
CID 65207002
2-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920402
N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
CID 79936070
[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrazol-4-yl]methanol
CID 79937245

Frequently Asked Questions

What is the IUPAC name of [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol?
The IUPAC name of [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol (CID 79935973) is [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol.
What is the SMILES notation for [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol?
The canonical SMILES for [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol is O=S(=O)(c1cc(CO)ccc1Br)N1CCN2CCCC2C1.
What is the InChIKey of [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol?
The InChIKey is SKTBNKCNPCQBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c15-13-4-3-11(10-18)8-14(13)21(19,20)17-7-6-16-5-1-2-12(16)9-17/h3-4,8,12,18H,1-2,5-7,9-10H2.
What are the key properties of [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol?
[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol has a molecular weight of 375.29 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol is sourced from PubChem (CID 79935973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).