2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C32H27N5O3S — CID 2067988

IUPAC2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1c(NS(=O)(=O)c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C32H27N5O3S/c38-32(33-21-20-23-12-4-1-5-13-23)28-29-31(35-27-19-11-10-18-26(27)34-29)37(22-24-14-6-2-7-15-24)30(28)36-41(39,40)25-16-8-3-9-17-25/h1-19,36H,20-22H2,(H,33,38)
InChIKeyKRXDPAMSZKGKJV-UHFFFAOYSA-N
MW561.67 g/mol
LogP5.41
Rot. Bonds9

About 2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2067988) has the molecular formula C32H27N5O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID2067988
Molecular FormulaC32H27N5O3S
Molecular Weight561.67 g/mol
Exact Mass561.18
IUPAC Name2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1c(NS(=O)(=O)c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C32H27N5O3S/c38-32(33-21-20-23-12-4-1-5-13-23)28-29-31(35-27-19-11-10-18-26(27)34-29)37(22-24-14-6-2-7-15-24)30(28)36-41(39,40)25-16-8-3-9-17-25/h1-19,36H,20-22H2,(H,33,38)
InChIKeyKRXDPAMSZKGKJV-UHFFFAOYSA-N
XLogP5.41
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2067988) is 2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is O=C(NCCc1ccccc1)c1c(NS(=O)(=O)c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12.
What is the InChIKey of 2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is KRXDPAMSZKGKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3S/c38-32(33-21-20-23-12-4-1-5-13-23)28-29-31(35-27-19-11-10-18-26(27)34-29)37(22-24-14-6-2-7-15-24)30(28)36-41(39,40)25-16-8-3-9-17-25/h1-19,36H,20-22H2,(H,33,38).
What are the key properties of 2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 561.67 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-1-benzyl-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2067988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).