2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate

C46H52N8O14S4 — CID 157077629

About 2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate

2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate (PubChem CID 157077629) has the molecular formula C46H52N8O14S4 and a molecular weight of 1069.23 g/mol. Its IUPAC name is 2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate.

Molecular Properties

• Compound Name: 2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate
• PubChem CID: 157077629
• Molecular Formula: C46H52N8O14S4
• Molecular Weight: 1069.23 g/mol
• Exact Mass: 1068.25
• IUPAC Name: 2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate
• SMILES: CCOC(=O)c1c(O)c(CCC2CC2)c2ccccn2c1=O.CS(=O)(=O)Nc1ccc(N)c(S(N)(=O)=O)c1.CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(CCC3CC3)c3ccccn3c1=O)N2
• InChI: InChI=1S/C22H22N4O6S2.C17H19NO4.C7H11N3O4S2/c1-33(29,30)24-14-8-10-16-18(12-14)34(31,32)25-21(23-16)19-20(27)15(9-7-13-5-6-13)17-4-2-3-11-26(17)22(19)28;1-2-22-17(21)14-15(19)12(9-8-11-6-7-11)13-5-3-4-10-18(13)16(14)20;1-15(11,12)10-5-2-3-6(8)7(4-5)16(9,13)14/h2-4,8,10-13,24,27H,5-7,9H2,1H3,(H,23,25);3-5,10-11,19H,2,6-9H2,1H3;2-4,10H,8H2,1H3,(H2,9,13,14)
• InChIKey: MDTNIFLUKFDOKB-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 346.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.23
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate?

The IUPAC name of 2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate (CID 157077629) is 2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate.

What is the SMILES notation for 2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate?

The canonical SMILES for 2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1c(O)c(CCC2CC2)c2ccccn2c1=O.CS(=O)(=O)Nc1ccc(N)c(S(N)(=O)=O)c1.CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(CCC3CC3)c3ccccn3c1=O)N2.

What is the InChIKey of 2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate?

The InChIKey is MDTNIFLUKFDOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S2.C17H19NO4.C7H11N3O4S2/c1-33(29,30)24-14-8-10-16-18(12-14)34(31,32)25-21(23-16)19-20(27)15(9-7-13-5-6-13)17-4-2-3-11-26(17)22(19)28;1-2-22-17(21)14-15(19)12(9-8-11-6-7-11)13-5-3-4-10-18(13)16(14)20;1-15(11,12)10-5-2-3-6(8)7(4-5)16(9,13)14/h2-4,8,10-13,24,27H,5-7,9H2,1H3,(H,23,25);3-5,10-11,19H,2,6-9H2,1H3;2-4,10H,8H2,1H3,(H2,9,13,14).

What are the key properties of 2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate?

2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate has a molecular weight of 1069.23 g/mol, XLogP of 4.09, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(methanesulfonamido)benzenesulfonamide;N-[3-[1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;ethyl 1-(2-cyclopropylethyl)-2-hydroxy-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 157077629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).