1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid

C91H105N15O24S8 — CID 157178706

IUPAC1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OC(CN(C)C)CN3S(=O)(=O)c2ccc(C(C)=O)cc2)cc1.Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1.N=C=O.N=C=O.O=S(=O)(c1cccc2cccnc12)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccc2cccnc12.O=S(=O)(c1ccccn1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccn1
InChIInChI=1S/C26H33N3O7S2.C25H24N4O5S2.C21H26N2O5S2.C17H20N4O5S2.2CHNO/c1-19(30)21-5-9-24(10-6-21)37(32,33)28-15-13-26(14-16-28)29(18-23(36-26)17-27(3)4)38(34,35)25-11-7-22(8-12-25)20(2)31;30-35(31,21-9-1-5-19-7-3-13-26-23(19)21)28-15-11-25(12-16-28)29(17-18-34-25)36(32,33)22-10-2-6-20-8-4-14-27-24(20)22;1-17-3-7-19(8-4-17)29(24,25)22-13-11-21(12-14-22)23(15-16-28-21)30(26,27)20-9-5-18(2)6-10-20;22-27(23,15-5-1-3-9-18-15)20-11-7-17(8-12-20)21(13-14-26-17)28(24,25)16-6-2-4-10-19-16;2*2-1-3/h5-12,23H,13-18H2,1-4H3;1-10,13-14H,11-12,15-18H2;3-10H,11-16H2,1-2H3;1-6,9-10H,7-8,11-14H2;2*2H
InChIKeyAOIBHPMAOQATTQ-UHFFFAOYSA-N
MW2049.46 g/mol
LogP8.19
Rot. Bonds20

About 1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid

1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid (PubChem CID 157178706) has the molecular formula C91H105N15O24S8 and a molecular weight of 2049.46 g/mol. Its IUPAC name is 1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid.

Molecular Properties

Compound Name1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid
PubChem CID157178706
Molecular FormulaC91H105N15O24S8
Molecular Weight2049.46 g/mol
Exact Mass2047.52
IUPAC Name1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OC(CN(C)C)CN3S(=O)(=O)c2ccc(C(C)=O)cc2)cc1.Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1.N=C=O.N=C=O.O=S(=O)(c1cccc2cccnc12)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccc2cccnc12.O=S(=O)(c1ccccn1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccn1
InChIInChI=1S/C26H33N3O7S2.C25H24N4O5S2.C21H26N2O5S2.C17H20N4O5S2.2CHNO/c1-19(30)21-5-9-24(10-6-21)37(32,33)28-15-13-26(14-16-28)29(18-23(36-26)17-27(3)4)38(34,35)25-11-7-22(8-12-25)20(2)31;30-35(31,21-9-1-5-19-7-3-13-26-23(19)21)28-15-11-25(12-16-28)29(17-18-34-25)36(32,33)22-10-2-6-20-8-4-14-27-24(20)22;1-17-3-7-19(8-4-17)29(24,25)22-13-11-21(12-14-22)23(15-16-28-21)30(26,27)20-9-5-18(2)6-10-20;22-27(23,15-5-1-3-9-18-15)20-11-7-17(8-12-20)21(13-14-26-17)28(24,25)16-6-2-4-10-19-16;2*2-1-3/h5-12,23H,13-18H2,1-4H3;1-10,13-14H,11-12,15-18H2;3-10H,11-16H2,1-2H3;1-6,9-10H,7-8,11-14H2;2*2H
InChIKeyAOIBHPMAOQATTQ-UHFFFAOYSA-N
XLogP8.19
TPSA506.74 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002049.46
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 46198949
1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
CID 58245145
1-[4-[[4-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone
CID 58245567
2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone
CID 58245188
8-quinolin-8-ylsulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 22772866
1-[4-[(8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone
CID 52918753
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 20962497
1-[4-[(8-prop-2-enyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone
CID 46195039
8-(4-methyl-4-phenylpiperidin-1-yl)sulfonylquinoline
CID 18338372
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
(3-methyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride
CID 120777285
1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 7295598

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid?
The IUPAC name of 1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid (CID 157178706) is 1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid.
What is the SMILES notation for 1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid?
The canonical SMILES for 1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid is CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OC(CN(C)C)CN3S(=O)(=O)c2ccc(C(C)=O)cc2)cc1.Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1.N=C=O.N=C=O.O=S(=O)(c1cccc2cccnc12)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccc2cccnc12.O=S(=O)(c1ccccn1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccn1.
What is the InChIKey of 1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid?
The InChIKey is AOIBHPMAOQATTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7S2.C25H24N4O5S2.C21H26N2O5S2.C17H20N4O5S2.2CHNO/c1-19(30)21-5-9-24(10-6-21)37(32,33)28-15-13-26(14-16-28)29(18-23(36-26)17-27(3)4)38(34,35)25-11-7-22(8-12-25)20(2)31;30-35(31,21-9-1-5-19-7-3-13-26-23(19)21)28-15-11-25(12-16-28)29(17-18-34-25)36(32,33)22-10-2-6-20-8-4-14-27-24(20)22;1-17-3-7-19(8-4-17)29(24,25)22-13-11-21(12-14-22)23(15-16-28-21)30(26,27)20-9-5-18(2)6-10-20;22-27(23,15-5-1-3-9-18-15)20-11-7-17(8-12-20)21(13-14-26-17)28(24,25)16-6-2-4-10-19-16;2*2-1-3/h5-12,23H,13-18H2,1-4H3;1-10,13-14H,11-12,15-18H2;3-10H,11-16H2,1-2H3;1-6,9-10H,7-8,11-14H2;2*2H.
What are the key properties of 1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid?
1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid has a molecular weight of 2049.46 g/mol, XLogP of 8.19, 20 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid is sourced from PubChem (CID 157178706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).