2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid

C27H25ClN4O4S — CID 163435845

About 2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid

2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid (PubChem CID 163435845) has the molecular formula C27H25ClN4O4S and a molecular weight of 537.04 g/mol. Its IUPAC name is 2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid
• PubChem CID: 163435845
• Molecular Formula: C27H25ClN4O4S
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.13
• IUPAC Name: 2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid
• SMILES: [C-]#[N+]c1cc(Cl)cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C)c2)C[C@@H]2CN(CC(=O)O)CCN32)c1
• InChI: InChI=1S/C27H25ClN4O4S/c1-18-4-3-5-24(10-18)37(35,36)32-16-23-15-30(17-27(33)34)8-9-31(23)25-7-6-19(13-26(25)32)20-11-21(28)14-22(12-20)29-2/h3-7,10-14,23H,8-9,15-17H2,1H3,(H,33,34)/t23-/m0/s1
• InChIKey: AUKPYBMUTQEBNL-QHCPKHFHSA-N
• XLogP: 4.65
• TPSA: 85.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid?

The IUPAC name of 2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid (CID 163435845) is 2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid.

What is the SMILES notation for 2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid?

The canonical SMILES for 2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid is [C-]#[N+]c1cc(Cl)cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C)c2)C[C@@H]2CN(CC(=O)O)CCN32)c1.

What is the InChIKey of 2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid?

The InChIKey is AUKPYBMUTQEBNL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25ClN4O4S/c1-18-4-3-5-24(10-18)37(35,36)32-16-23-15-30(17-27(33)34)8-9-31(23)25-7-6-19(13-26(25)32)20-11-21(28)14-22(12-20)29-2/h3-7,10-14,23H,8-9,15-17H2,1H3,(H,33,34)/t23-/m0/s1.

What are the key properties of 2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid?

2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid has a molecular weight of 537.04 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aS)-8-(3-chloro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid is sourced from PubChem (CID 163435845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).