(E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide

C33H26N4O3S — CID 2067277

IUPAC(E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)c2c(NC(=O)/C=C/c3ccccc3)n(Cc3ccccc3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C33H26N4O3S/c1-23-16-19-26(20-17-23)41(39,40)31-30-32(35-28-15-9-8-14-27(28)34-30)37(22-25-12-6-3-7-13-25)33(31)36-29(38)21-18-24-10-4-2-5-11-24/h2-21H,22H2,1H3,(H,36,38)/b21-18+
InChIKeyXFGNNFGFYOZQGQ-DYTRJAOYSA-N
MW558.66 g/mol
LogP6.43
Rot. Bonds7

About (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide

(E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide (PubChem CID 2067277) has the molecular formula C33H26N4O3S and a molecular weight of 558.66 g/mol. Its IUPAC name is (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
PubChem CID2067277
Molecular FormulaC33H26N4O3S
Molecular Weight558.66 g/mol
Exact Mass558.17
IUPAC Name(E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)c2c(NC(=O)/C=C/c3ccccc3)n(Cc3ccccc3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C33H26N4O3S/c1-23-16-19-26(20-17-23)41(39,40)31-30-32(35-28-15-9-8-14-27(28)34-30)37(22-25-12-6-3-7-13-25)33(31)36-29(38)21-18-24-10-4-2-5-11-24/h2-21H,22H2,1H3,(H,36,38)/b21-18+
InChIKeyXFGNNFGFYOZQGQ-DYTRJAOYSA-N
XLogP6.43
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide (CID 2067277) is (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide is Cc1ccc(S(=O)(=O)c2c(NC(=O)/C=C/c3ccccc3)n(Cc3ccccc3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?
The InChIKey is XFGNNFGFYOZQGQ-DYTRJAOYSA-N. The full InChI is InChI=1S/C33H26N4O3S/c1-23-16-19-26(20-17-23)41(39,40)31-30-32(35-28-15-9-8-14-27(28)34-30)37(22-25-12-6-3-7-13-25)33(31)36-29(38)21-18-24-10-4-2-5-11-24/h2-21H,22H2,1H3,(H,36,38)/b21-18+.
What are the key properties of (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?
(E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide has a molecular weight of 558.66 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 2067277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).