8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane

C114H153BrN14O17S3 — CID 157371983

About 8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane

8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane (PubChem CID 157371983) has the molecular formula C114H153BrN14O17S3 and a molecular weight of 2170.68 g/mol. Its IUPAC name is 8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane.

Molecular Properties

• Compound Name: 8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane
• PubChem CID: 157371983
• Molecular Formula: C114H153BrN14O17S3
• Molecular Weight: 2170.68 g/mol
• Exact Mass: 2168.00
• IUPAC Name: 8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane
• SMILES: C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CCO.Cc1cc(N)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.Cc1cc(N)cc(C)c1Br.Cc1cc(NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.[2H]CC.[3H]C
• InChI: InChI=1S/C43H51N5O6S.C23H32N4O3S.C20H21NO4.C15H23N3O3S.C8H10BrN.C2H6O.C2H6.CH4/c1-27(2)38(45-42(51)54-26-37-35-16-10-8-14-33(35)34-15-9-11-17-36(34)37)40(49)44-31-24-28(3)32(29(4)25-31)18-23-55(52,53)48-21-19-43(20-22-48)41(50)46-39(47-43)30-12-6-5-7-13-30;1-16-14-19(24)15-17(2)20(16)8-13-31(29,30)27-11-9-23(10-12-27)22(28)25-21(26-23)18-6-4-3-5-7-18;1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-2-22(20,21)18-10-8-15(9-11-18)14(19)16-13(17-15)12-6-4-3-5-7-12;1-5-3-7(10)4-6(2)8(5)9;1-2-3;1-2;/h8-11,14-18,23-25,27,30,37-38H,5-7,12-13,19-22,26H2,1-4H3,(H,44,49)(H,45,51)(H,46,47,50);8,13-15,18H,3-7,9-12,24H2,1-2H3,(H,25,26,28);3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23);2,12H,1,3-11H2,(H,16,17,19);3-4H,10H2,1-2H3;3H,2H2,1H3;1-2H3;1H4/b23-18+;13-8+;;;;;;/t38-;;18-;;;;;/m0.0...../s1/i;;;;;;1D;1T
• InChIKey: BJWJPSQOHCKLQB-RIVFYKFTSA-N
• XLogP: 19.52
• TPSA: 451.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2170.68
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane?

The IUPAC name of 8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane (CID 157371983) is 8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane.

What is the SMILES notation for 8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane?

The canonical SMILES for 8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane is C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CCO.Cc1cc(N)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.Cc1cc(N)cc(C)c1Br.Cc1cc(NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.[2H]CC.[3H]C.

What is the InChIKey of 8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane?

The InChIKey is BJWJPSQOHCKLQB-RIVFYKFTSA-N. The full InChI is InChI=1S/C43H51N5O6S.C23H32N4O3S.C20H21NO4.C15H23N3O3S.C8H10BrN.C2H6O.C2H6.CH4/c1-27(2)38(45-42(51)54-26-37-35-16-10-8-14-33(35)34-15-9-11-17-36(34)37)40(49)44-31-24-28(3)32(29(4)25-31)18-23-55(52,53)48-21-19-43(20-22-48)41(50)46-39(47-43)30-12-6-5-7-13-30;1-16-14-19(24)15-17(2)20(16)8-13-31(29,30)27-11-9-23(10-12-27)22(28)25-21(26-23)18-6-4-3-5-7-18;1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-2-22(20,21)18-10-8-15(9-11-18)14(19)16-13(17-15)12-6-4-3-5-7-12;1-5-3-7(10)4-6(2)8(5)9;1-2-3;1-2;/h8-11,14-18,23-25,27,30,37-38H,5-7,12-13,19-22,26H2,1-4H3,(H,44,49)(H,45,51)(H,46,47,50);8,13-15,18H,3-7,9-12,24H2,1-2H3,(H,25,26,28);3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23);2,12H,1,3-11H2,(H,16,17,19);3-4H,10H2,1-2H3;3H,2H2,1H3;1-2H3;1H4/b23-18+;13-8+;;;;;;/t38-;;18-;;;;;/m0.0...../s1/i;;;;;;1D;1T.

What are the key properties of 8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane?

8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane has a molecular weight of 2170.68 g/mol, XLogP of 19.52, 22 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;4-bromo-3,5-dimethylaniline;2-cyclohexyl-8-ethenylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;deuterioethane;ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylanilino]-3-methyl-1-oxobutan-2-yl]carbamate;tritiomethane is sourced from PubChem (CID 157371983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).