8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol

C55H56BBrF6N8O11S4 — CID 161208331

IUPAC8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol
SMILESCN(C)C(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCC4(CC3)N=C(c3cccc(C(F)(F)F)c3)NC4=O)s2)cc1.CN(C)C(=O)c1ccc(B(O)O)cc1.CO.O=C1NC(c2cccc(C(F)(F)F)c2)=NC12CCN(S(=O)(=O)c1ccc(Br)s1)CC2
InChIInChI=1S/C27H25F3N4O4S2.C18H15BrF3N3O3S2.C9H12BNO3.CH4O/c1-33(2)24(35)18-8-6-17(7-9-18)21-10-11-22(39-21)40(37,38)34-14-12-26(13-15-34)25(36)31-23(32-26)19-4-3-5-20(16-19)27(28,29)30;19-13-4-5-14(29-13)30(27,28)25-8-6-17(7-9-25)16(26)23-15(24-17)11-2-1-3-12(10-11)18(20,21)22;1-11(2)9(12)7-3-5-8(6-4-7)10(13)14;1-2/h3-11,16H,12-15H2,1-2H3,(H,31,32,36);1-5,10H,6-9H2,(H,23,24,26);3-6,13-14H,1-2H3;2H,1H3
InChIKeyUVXAVZRSMLCARE-UHFFFAOYSA-N
MW1338.07 g/mol
LogP6.54
Rot. Bonds10

About 8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol

8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol (PubChem CID 161208331) has the molecular formula C55H56BBrF6N8O11S4 and a molecular weight of 1338.07 g/mol. Its IUPAC name is 8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol.

Molecular Properties

Compound Name8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol
PubChem CID161208331
Molecular FormulaC55H56BBrF6N8O11S4
Molecular Weight1338.07 g/mol
Exact Mass1336.21
IUPAC Name8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol
SMILESCN(C)C(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCC4(CC3)N=C(c3cccc(C(F)(F)F)c3)NC4=O)s2)cc1.CN(C)C(=O)c1ccc(B(O)O)cc1.CO.O=C1NC(c2cccc(C(F)(F)F)c2)=NC12CCN(S(=O)(=O)c1ccc(Br)s1)CC2
InChIInChI=1S/C27H25F3N4O4S2.C18H15BrF3N3O3S2.C9H12BNO3.CH4O/c1-33(2)24(35)18-8-6-17(7-9-18)21-10-11-22(39-21)40(37,38)34-14-12-26(13-15-34)25(36)31-23(32-26)19-4-3-5-20(16-19)27(28,29)30;19-13-4-5-14(29-13)30(27,28)25-8-6-17(7-9-25)16(26)23-15(24-17)11-2-1-3-12(10-11)18(20,21)22;1-11(2)9(12)7-3-5-8(6-4-7)10(13)14;1-2/h3-11,16H,12-15H2,1-2H3,(H,31,32,36);1-5,10H,6-9H2,(H,23,24,26);3-6,13-14H,1-2H3;2H,1H3
InChIKeyUVXAVZRSMLCARE-UHFFFAOYSA-N
XLogP6.54
TPSA258.99 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.07
LogP ≤ 56.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol 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

5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 159455653
8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816129
N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
CID 66817799
N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
CID 66816446
8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815891
3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
CID 66817557
4-(5-bromothiophen-2-yl)-N,N-dimethylbenzamide
CID 59723637
3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide
CID 66816718
8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 89113332
N-cyclohexyl-N-methyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101399
1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
CID 123917604
3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide
CID 66816375

Frequently Asked Questions

What is the IUPAC name of 8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol?
The IUPAC name of 8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol (CID 161208331) is 8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol.
What is the SMILES notation for 8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol?
The canonical SMILES for 8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol is CN(C)C(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCC4(CC3)N=C(c3cccc(C(F)(F)F)c3)NC4=O)s2)cc1.CN(C)C(=O)c1ccc(B(O)O)cc1.CO.O=C1NC(c2cccc(C(F)(F)F)c2)=NC12CCN(S(=O)(=O)c1ccc(Br)s1)CC2.
What is the InChIKey of 8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol?
The InChIKey is UVXAVZRSMLCARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4S2.C18H15BrF3N3O3S2.C9H12BNO3.CH4O/c1-33(2)24(35)18-8-6-17(7-9-18)21-10-11-22(39-21)40(37,38)34-14-12-26(13-15-34)25(36)31-23(32-26)19-4-3-5-20(16-19)27(28,29)30;19-13-4-5-14(29-13)30(27,28)25-8-6-17(7-9-25)16(26)23-15(24-17)11-2-1-3-12(10-11)18(20,21)22;1-11(2)9(12)7-3-5-8(6-4-7)10(13)14;1-2/h3-11,16H,12-15H2,1-2H3,(H,31,32,36);1-5,10H,6-9H2,(H,23,24,26);3-6,13-14H,1-2H3;2H,1H3.
What are the key properties of 8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol?
8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol has a molecular weight of 1338.07 g/mol, XLogP of 6.54, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[4-(dimethylcarbamoyl)phenyl]boronic acid;N,N-dimethyl-4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]thiophen-2-yl]benzamide;methanol is sourced from PubChem (CID 161208331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).