4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

C23H28N4O4S — CID 20943469

IUPAC4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CCC(=O)N2CC3CCCN3c3ccccc32)cc1
InChIInChI=1S/C23H28N4O4S/c24-32(30,31)19-9-7-17(8-10-19)13-14-25-22(28)11-12-23(29)27-16-18-4-3-15-26(18)20-5-1-2-6-21(20)27/h1-2,5-10,18H,3-4,11-16H2,(H,25,28)(H2,24,30,31)
InChIKeyCPWGUZFHTBWWGM-UHFFFAOYSA-N
MW456.57 g/mol
LogP1.79
Rot. Bonds7

About 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (PubChem CID 20943469) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
PubChem CID20943469
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CCC(=O)N2CC3CCCN3c3ccccc32)cc1
InChIInChI=1S/C23H28N4O4S/c24-32(30,31)19-9-7-17(8-10-19)13-14-25-22(28)11-12-23(29)27-16-18-4-3-15-26(18)20-5-1-2-6-21(20)27/h1-2,5-10,18H,3-4,11-16H2,(H,25,28)(H2,24,30,31)
InChIKeyCPWGUZFHTBWWGM-UHFFFAOYSA-N
XLogP1.79
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide with MolForge

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Related Compounds

4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22513005
4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide
CID 92707692
4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide
CID 92707709
4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 92707721
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
3-(3-anilinopyrrolidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 56526997
2-(4-cyclopentylpiperazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 34422322
2-[(3S)-3-methylpiperidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2099648
3-(1-benzoylpiperidin-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 91911239
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
3-(3,5-dimethylpiperidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 46685647
3-(benzenesulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 27538225

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (CID 20943469) is 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is NS(=O)(=O)c1ccc(CCNC(=O)CCC(=O)N2CC3CCCN3c3ccccc32)cc1.
What is the InChIKey of 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is CPWGUZFHTBWWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c24-32(30,31)19-9-7-17(8-10-19)13-14-25-22(28)11-12-23(29)27-16-18-4-3-15-26(18)20-5-1-2-6-21(20)27/h1-2,5-10,18H,3-4,11-16H2,(H,25,28)(H2,24,30,31).
What are the key properties of 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 456.57 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 20943469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).