(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C20H19BrN2O3S — CID 42553978

IUPAC(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN2O3S/c1-26-17-8-4-15(5-9-17)20-19-3-2-12-22(19)13-14-23(20)27(24,25)18-10-6-16(21)7-11-18/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyZQGVUDFLXUHWLB-FQEVSTJZSA-N
MW447.35 g/mol
LogP4.05
Rot. Bonds4

About (1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 42553978) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is (1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID42553978
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Name(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN2O3S/c1-26-17-8-4-15(5-9-17)20-19-3-2-12-22(19)13-14-23(20)27(24,25)18-10-6-16(21)7-11-18/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyZQGVUDFLXUHWLB-FQEVSTJZSA-N
XLogP4.05
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387055
(1S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387056
(1R)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554107
(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554106
1-(4-methoxyphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830386
2-(2-fluorophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994145
1-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994149
1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 18580481
(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554003
2-(3,4-dimethoxyphenyl)sulfonyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830363
1-(4-bromophenyl)-2-propylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994070
1-(4-bromophenyl)-2-(2-chlorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994077

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 42553978) is (1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is ZQGVUDFLXUHWLB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-26-17-8-4-15(5-9-17)20-19-3-2-12-22(19)13-14-23(20)27(24,25)18-10-6-16(21)7-11-18/h2-12,20H,13-14H2,1H3/t20-/m0/s1.
What are the key properties of (1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 447.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 42553978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).