2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol

C31H35ClFN3O4S — CID 163634172

IUPAC2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol
SMILESC/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)C[C@@H]1CN(C(C)(CO)CO)CCN21)c1c(F)cccc1Cl
InChIInChI=1S/C31H35ClFN3O4S/c1-21-6-4-7-25(14-21)41(39,40)36-18-24-17-34(31(3,19-37)20-38)12-13-35(24)28-11-10-23(16-29(28)36)15-22(2)30-26(32)8-5-9-27(30)33/h4-11,14-16,24,37-38H,12-13,17-20H2,1-3H3/b22-15+/t24-/m0/s1
InChIKeyWUFQOTYRIILEGL-NLZIUFDSSA-N
MW600.16 g/mol
LogP4.79
Rot. Bonds7

About 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol

2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol (PubChem CID 163634172) has the molecular formula C31H35ClFN3O4S and a molecular weight of 600.16 g/mol. Its IUPAC name is 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol
PubChem CID163634172
Molecular FormulaC31H35ClFN3O4S
Molecular Weight600.16 g/mol
Exact Mass599.20
IUPAC Name2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol
SMILESC/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)C[C@@H]1CN(C(C)(CO)CO)CCN21)c1c(F)cccc1Cl
InChIInChI=1S/C31H35ClFN3O4S/c1-21-6-4-7-25(14-21)41(39,40)36-18-24-17-34(31(3,19-37)20-38)12-13-35(24)28-11-10-23(16-29(28)36)15-22(2)30-26(32)8-5-9-27(30)33/h4-11,14-16,24,37-38H,12-13,17-20H2,1-3H3/b22-15+/t24-/m0/s1
InChIKeyWUFQOTYRIILEGL-NLZIUFDSSA-N
XLogP4.79
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.16
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol with MolForge

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Related Compounds

2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide
CID 155021344
propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate
CID 163435226
2-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,3-diol
CID 175495608
(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide
CID 155021302
methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate
CID 162694786
1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide
CID 175495631
(1S)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanol
CID 129293239
(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate;propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate
CID 163435222
N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide
CID 129293258
(4aR)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide
CID 163783630
2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione
CID 129293247
2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide
CID 163810963

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol (CID 163634172) is 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)C[C@@H]1CN(C(C)(CO)CO)CCN21)c1c(F)cccc1Cl.
What is the InChIKey of 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol?
The InChIKey is WUFQOTYRIILEGL-NLZIUFDSSA-N. The full InChI is InChI=1S/C31H35ClFN3O4S/c1-21-6-4-7-25(14-21)41(39,40)36-18-24-17-34(31(3,19-37)20-38)12-13-35(24)28-11-10-23(16-29(28)36)15-22(2)30-26(32)8-5-9-27(30)33/h4-11,14-16,24,37-38H,12-13,17-20H2,1-3H3/b22-15+/t24-/m0/s1.
What are the key properties of 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol?
2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol has a molecular weight of 600.16 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 163634172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).