(Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide

C33H25N5O5S — CID 98387622

About (Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide

(Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 98387622) has the molecular formula C33H25N5O5S and a molecular weight of 603.66 g/mol. Its IUPAC name is (Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 98387622
• Molecular Formula: C33H25N5O5S
• Molecular Weight: 603.66 g/mol
• Exact Mass: 603.16
• IUPAC Name: (Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: C[C@@H](c1ccccc1)n1c(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
• InChI: InChI=1S/C33H25N5O5S/c1-22(24-12-4-2-5-13-24)37-32-30(34-27-17-8-9-18-28(27)35-32)31(44(42,43)26-15-6-3-7-16-26)33(37)36-29(39)20-19-23-11-10-14-25(21-23)38(40)41/h2-22H,1H3,(H,36,39)/b20-19-/t22-/m0/s1
• InChIKey: FHRWEQUSBUPGBF-SQJPUDIVSA-N
• XLogP: 6.59
• TPSA: 137.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.66
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 98387622) is (Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide is C[C@@H](c1ccccc1)n1c(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21.

What is the InChIKey of (Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is FHRWEQUSBUPGBF-SQJPUDIVSA-N. The full InChI is InChI=1S/C33H25N5O5S/c1-22(24-12-4-2-5-13-24)37-32-30(34-27-17-8-9-18-28(27)35-32)31(44(42,43)26-15-6-3-7-16-26)33(37)36-29(39)20-19-23-11-10-14-25(21-23)38(40)41/h2-22H,1H3,(H,36,39)/b20-19-/t22-/m0/s1.

What are the key properties of (Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide?

(Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 603.66 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3-(benzenesulfonyl)-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 98387622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).