sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide

C96H91BBrF6N6NaO11S4 — CID 159324946

IUPACsodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide
SMILESC1CCOC1.Cc1cc(C)c(S(=O)(=O)N2CC2C(F)(F)F)c(C)c1.Cc1cc(C)c(S(=O)(=O)NC(Cn2cc(-c3ccccc3)c3ccccc32)C(F)(F)F)c(C)c1.O=S(=O)(c1ccccc1)n1cc(-c2ccccc2)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(Br)c2ccccc21.OB(O)c1ccccc1.[H-].[Na+].c1ccc(-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H25F3N2O2S.C20H15NO2S.C14H10BrNO2S.C14H11N.C12H14F3NO2S.C6H7BO2.C4H8O.Na.H/c1-17-13-18(2)25(19(3)14-17)34(32,33)30-24(26(27,28)29)16-31-15-22(20-9-5-4-6-10-20)21-11-7-8-12-23(21)31;22-24(23,17-11-5-2-6-12-17)21-15-19(16-9-3-1-4-10-16)18-13-7-8-14-20(18)21;15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11;1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14;1-7-4-8(2)11(9(3)5-7)19(17,18)16-6-10(16)12(13,14)15;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;;/h4-15,24,30H,16H2,1-3H3;1-15H;1-10H;1-10,15H;4-5,10H,6H2,1-3H3;1-5,8-9H;1-4H2;;/q;;;;;;;+1;-1
InChIKeyLYEKKYHGNFZBQC-UHFFFAOYSA-N
MW1860.78 g/mol
LogP17.99
Rot. Bonds15

About sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide

sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide (PubChem CID 159324946) has the molecular formula C96H91BBrF6N6NaO11S4 and a molecular weight of 1860.78 g/mol. Its IUPAC name is sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Namesodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide
PubChem CID159324946
Molecular FormulaC96H91BBrF6N6NaO11S4
Molecular Weight1860.78 g/mol
Exact Mass1858.47
IUPAC Namesodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide
SMILESC1CCOC1.Cc1cc(C)c(S(=O)(=O)N2CC2C(F)(F)F)c(C)c1.Cc1cc(C)c(S(=O)(=O)NC(Cn2cc(-c3ccccc3)c3ccccc32)C(F)(F)F)c(C)c1.O=S(=O)(c1ccccc1)n1cc(-c2ccccc2)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(Br)c2ccccc21.OB(O)c1ccccc1.[H-].[Na+].c1ccc(-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H25F3N2O2S.C20H15NO2S.C14H10BrNO2S.C14H11N.C12H14F3NO2S.C6H7BO2.C4H8O.Na.H/c1-17-13-18(2)25(19(3)14-17)34(32,33)30-24(26(27,28)29)16-31-15-22(20-9-5-4-6-10-20)21-11-7-8-12-23(21)31;22-24(23,17-11-5-2-6-12-17)21-15-19(16-9-3-1-4-10-16)18-13-7-8-14-20(18)21;15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11;1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14;1-7-4-8(2)11(9(3)5-7)19(17,18)16-6-10(16)12(13,14)15;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;;/h4-15,24,30H,16H2,1-3H3;1-15H;1-10H;1-10,15H;4-5,10H,6H2,1-3H3;1-5,8-9H;1-4H2;;/q;;;;;;;+1;-1
InChIKeyLYEKKYHGNFZBQC-UHFFFAOYSA-N
XLogP17.99
TPSA231.87 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001860.78
LogP ≤ 517.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1H-indole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157719096
1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole
CID 159632535
magnesium;7-bromo-1-methylindole;carbanide;(2S)-2-ethyl-1-(2,4,6-trimethylphenyl)sulfonylaziridine;hydride;oxolane;2,4,6-trimethyl-N-[(2S)-1-(1-methylindol-7-yl)butan-2-yl]benzenesulfonamide
CID 161914187

Frequently Asked Questions

What is the IUPAC name of sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide (CID 159324946) is sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide is C1CCOC1.Cc1cc(C)c(S(=O)(=O)N2CC2C(F)(F)F)c(C)c1.Cc1cc(C)c(S(=O)(=O)NC(Cn2cc(-c3ccccc3)c3ccccc32)C(F)(F)F)c(C)c1.O=S(=O)(c1ccccc1)n1cc(-c2ccccc2)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(Br)c2ccccc21.OB(O)c1ccccc1.[H-].[Na+].c1ccc(-c2c[nH]c3ccccc23)cc1.
What is the InChIKey of sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is LYEKKYHGNFZBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O2S.C20H15NO2S.C14H10BrNO2S.C14H11N.C12H14F3NO2S.C6H7BO2.C4H8O.Na.H/c1-17-13-18(2)25(19(3)14-17)34(32,33)30-24(26(27,28)29)16-31-15-22(20-9-5-4-6-10-20)21-11-7-8-12-23(21)31;22-24(23,17-11-5-2-6-12-17)21-15-19(16-9-3-1-4-10-16)18-13-7-8-14-20(18)21;15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11;1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14;1-7-4-8(2)11(9(3)5-7)19(17,18)16-6-10(16)12(13,14)15;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;;/h4-15,24,30H,16H2,1-3H3;1-15H;1-10H;1-10,15H;4-5,10H,6H2,1-3H3;1-5,8-9H;1-4H2;;/q;;;;;;;+1;-1.
What are the key properties of sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide?
sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 1860.78 g/mol, XLogP of 17.99, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;hydride;oxolane;phenylboronic acid;3-phenyl-1H-indole;2-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)sulfonylaziridine;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(3-phenylindol-1-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 159324946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).