[3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol

C109H129N27O31S7 — CID 158147452

About [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol

[3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol (PubChem CID 158147452) has the molecular formula C109H129N27O31S7 and a molecular weight of 2537.86 g/mol. Its IUPAC name is [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol.

Molecular Properties

• Compound Name: [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol
• PubChem CID: 158147452
• Molecular Formula: C109H129N27O31S7
• Molecular Weight: 2537.86 g/mol
• Exact Mass: 2535.74
• IUPAC Name: [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol
• SMILES: CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C(=O)N2CCN(c3cccc[n+]3[O-])CC2)c1O)c1ccc(C)o1.CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C(=O)N2CCOCC2)c1O)c1ccc(C)o1.CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C(=O)N2CCOCC2)c1O)c1ccc2c(c1)OCO2.CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(S(=O)(=O)N(C)C)c1O)c1ccc(C)o1.CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(S(=O)(=O)N2CCCCC2)c1O)c1ccc(C)o1
• InChI: InChI=1S/C26H29N7O6S.C23H25N5O7S.C21H27N5O6S2.C21H25N5O6S.C18H23N5O6S2/c1-3-19(21-11-10-17(2)39-21)27-24-25(30-40(37,38)29-24)28-20-8-6-7-18(23(20)34)26(35)32-15-13-31(14-16-32)22-9-4-5-12-33(22)36;1-2-16(14-6-7-18-19(12-14)35-13-34-18)24-21-22(27-36(31,32)26-21)25-17-5-3-4-15(20(17)29)23(30)28-8-10-33-11-9-28;1-3-15(17-11-10-14(2)32-17)22-20-21(25-34(30,31)24-20)23-16-8-7-9-18(19(16)27)33(28,29)26-12-5-4-6-13-26;1-3-15(17-8-7-13(2)32-17)22-19-20(25-33(29,30)24-19)23-16-6-4-5-14(18(16)27)21(28)26-9-11-31-12-10-26;1-5-12(14-10-9-11(2)29-14)19-17-18(22-31(27,28)21-17)20-13-7-6-8-15(16(13)24)30(25,26)23(3)4/h4-12,19,34H,3,13-16H2,1-2H3,(H,27,29)(H,28,30);3-7,12,16,29H,2,8-11,13H2,1H3,(H,24,26)(H,25,27);7-11,15,27H,3-6,12-13H2,1-2H3,(H,22,24)(H,23,25);4-8,15,27H,3,9-12H2,1-2H3,(H,22,24)(H,23,25);6-10,12,24H,5H2,1-4H3,(H,19,21)(H,20,22)/t19-;16-;2*15-;12-/m11111/s1
• InChIKey: FUROIZGGCIGNMF-BRCLYHFFSA-N
• XLogP: 10.30
• TPSA: 771.10 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 42
• Rotatable Bonds: 28
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2537.86
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol?

The IUPAC name of [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol (CID 158147452) is [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol.

What is the SMILES notation for [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol?

The canonical SMILES for [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol is CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C(=O)N2CCN(c3cccc[n+]3[O-])CC2)c1O)c1ccc(C)o1.CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C(=O)N2CCOCC2)c1O)c1ccc(C)o1.CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C(=O)N2CCOCC2)c1O)c1ccc2c(c1)OCO2.CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(S(=O)(=O)N(C)C)c1O)c1ccc(C)o1.CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(S(=O)(=O)N2CCCCC2)c1O)c1ccc(C)o1.

What is the InChIKey of [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol?

The InChIKey is FUROIZGGCIGNMF-BRCLYHFFSA-N. The full InChI is InChI=1S/C26H29N7O6S.C23H25N5O7S.C21H27N5O6S2.C21H25N5O6S.C18H23N5O6S2/c1-3-19(21-11-10-17(2)39-21)27-24-25(30-40(37,38)29-24)28-20-8-6-7-18(23(20)34)26(35)32-15-13-31(14-16-32)22-9-4-5-12-33(22)36;1-2-16(14-6-7-18-19(12-14)35-13-34-18)24-21-22(27-36(31,32)26-21)25-17-5-3-4-15(20(17)29)23(30)28-8-10-33-11-9-28;1-3-15(17-11-10-14(2)32-17)22-20-21(25-34(30,31)24-20)23-16-8-7-9-18(19(16)27)33(28,29)26-12-5-4-6-13-26;1-3-15(17-8-7-13(2)32-17)22-19-20(25-33(29,30)24-19)23-16-6-4-5-14(18(16)27)21(28)26-9-11-31-12-10-26;1-5-12(14-10-9-11(2)29-14)19-17-18(22-31(27,28)21-17)20-13-7-6-8-15(16(13)24)30(25,26)23(3)4/h4-12,19,34H,3,13-16H2,1-2H3,(H,27,29)(H,28,30);3-7,12,16,29H,2,8-11,13H2,1H3,(H,24,26)(H,25,27);7-11,15,27H,3-6,12-13H2,1-2H3,(H,22,24)(H,23,25);4-8,15,27H,3,9-12H2,1-2H3,(H,22,24)(H,23,25);6-10,12,24H,5H2,1-4H3,(H,19,21)(H,20,22)/t19-;16-;2*15-;12-/m11111/s1.

What are the key properties of [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol?

[3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol has a molecular weight of 2537.86 g/mol, XLogP of 10.30, 28 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone;2-hydroxy-N,N-dimethyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-morpholin-4-ylmethanone;[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenyl]-[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methanone;2-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-piperidin-1-ylsulfonylphenol is sourced from PubChem (CID 158147452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).