N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide

C61H54N14O11S2 — CID 158146092

About N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide

N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide (PubChem CID 158146092) has the molecular formula C61H54N14O11S2 and a molecular weight of 1223.32 g/mol. Its IUPAC name is N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 158146092
• Molecular Formula: C61H54N14O11S2
• Molecular Weight: 1223.32 g/mol
• Exact Mass: 1222.35
• IUPAC Name: N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide
• SMILES: CS(=O)(=O)Nc1cccc(-c2cnc3c(NCc4ccc5c(c4)OCO5)nccn23)c1.NS(=O)(=O)c1ccc(CNc2nccn3c(-c4ccc(O)c(O)c4)cnc23)cc1.OCc1ccc(-c2cnc3c(NCc4ccc5c(c4)OCO5)nccn23)cc1
• InChI: InChI=1S/C21H19N5O4S.C21H18N4O3.C19H17N5O4S/c1-31(27,28)25-16-4-2-3-15(10-16)17-12-24-21-20(22-7-8-26(17)21)23-11-14-5-6-18-19(9-14)30-13-29-18;26-12-14-1-4-16(5-2-14)17-11-24-21-20(22-7-8-25(17)21)23-10-15-3-6-18-19(9-15)28-13-27-18;20-29(27,28)14-4-1-12(2-5-14)10-22-18-19-23-11-15(24(19)8-7-21-18)13-3-6-16(25)17(26)9-13/h2-10,12,25H,11,13H2,1H3,(H,22,23);1-9,11,26H,10,12-13H2,(H,22,23);1-9,11,25-26H,10H2,(H,21,22)(H2,20,27,28)
• InChIKey: FUNNPHSDGJVMTM-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 330.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.32
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide (CID 158146092) is N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide is CS(=O)(=O)Nc1cccc(-c2cnc3c(NCc4ccc5c(c4)OCO5)nccn23)c1.NS(=O)(=O)c1ccc(CNc2nccn3c(-c4ccc(O)c(O)c4)cnc23)cc1.OCc1ccc(-c2cnc3c(NCc4ccc5c(c4)OCO5)nccn23)cc1.

What is the InChIKey of N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide?

The InChIKey is FUNNPHSDGJVMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S.C21H18N4O3.C19H17N5O4S/c1-31(27,28)25-16-4-2-3-15(10-16)17-12-24-21-20(22-7-8-26(17)21)23-11-14-5-6-18-19(9-14)30-13-29-18;26-12-14-1-4-16(5-2-14)17-11-24-21-20(22-7-8-25(17)21)23-10-15-3-6-18-19(9-15)28-13-27-18;20-29(27,28)14-4-1-12(2-5-14)10-22-18-19-23-11-15(24(19)8-7-21-18)13-3-6-16(25)17(26)9-13/h2-10,12,25H,11,13H2,1H3,(H,22,23);1-9,11,26H,10,12-13H2,(H,22,23);1-9,11,25-26H,10H2,(H,21,22)(H2,20,27,28).

What are the key properties of N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide?

N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide has a molecular weight of 1223.32 g/mol, XLogP of 8.40, 16 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide;[4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol;4-[[[3-(3,4-dihydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 158146092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).