tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate

C23H28BrN3O4S — CID 163609792

IUPACtert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
SMILESCc1cccc(S(=O)(=O)N2C[C@H]3CN(C(=O)OC(C)(C)C)CCN3c3ccc(Br)cc32)c1
InChIInChI=1S/C23H28BrN3O4S/c1-16-6-5-7-19(12-16)32(29,30)27-15-18-14-25(22(28)31-23(2,3)4)10-11-26(18)20-9-8-17(24)13-21(20)27/h5-9,12-13,18H,10-11,14-15H2,1-4H3/t18-/m1/s1
InChIKeyHEXVMHSHXMCEHB-GOSISDBHSA-N
MW522.47 g/mol
LogP4.39
Rot. Bonds2

About tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate

tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate (PubChem CID 163609792) has the molecular formula C23H28BrN3O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
PubChem CID163609792
Molecular FormulaC23H28BrN3O4S
Molecular Weight522.47 g/mol
Exact Mass521.10
IUPAC Nametert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
SMILESCc1cccc(S(=O)(=O)N2C[C@H]3CN(C(=O)OC(C)(C)C)CCN3c3ccc(Br)cc32)c1
InChIInChI=1S/C23H28BrN3O4S/c1-16-6-5-7-19(12-16)32(29,30)27-15-18-14-25(22(28)31-23(2,3)4)10-11-26(18)20-9-8-17(24)13-21(20)27/h5-9,12-13,18H,10-11,14-15H2,1-4H3/t18-/m1/s1
InChIKeyHEXVMHSHXMCEHB-GOSISDBHSA-N
XLogP4.39
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 166864487
tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate
CID 163531758
butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 156901736
tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 166864416
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68708820
tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate
CID 129293253
tert-butyl 2-(3-bromophenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68712539
tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate
CID 59144137
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl (3R)-4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452549
tert-butyl 4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452547

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate (CID 163609792) is tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate is Cc1cccc(S(=O)(=O)N2C[C@H]3CN(C(=O)OC(C)(C)C)CCN3c3ccc(Br)cc32)c1.
What is the InChIKey of tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?
The InChIKey is HEXVMHSHXMCEHB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28BrN3O4S/c1-16-6-5-7-19(12-16)32(29,30)27-15-18-14-25(22(28)31-23(2,3)4)10-11-26(18)20-9-8-17(24)13-21(20)27/h5-9,12-13,18H,10-11,14-15H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?
tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate has a molecular weight of 522.47 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 163609792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).