dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide

C42H46BBr3Cl2F6N4O6S2 — CID 159732221

IUPACdichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide
SMILESBrB(Br)Br.COc1ccc2[nH]cc(CC(NS(=O)(=O)c3c(C)cc(C)cc3C)C(F)(F)F)c2c1.Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(F)(F)F)c(C)c1.ClCCl
InChIInChI=1S/C21H23F3N2O3S.C20H21F3N2O3S.CH2Cl2.BBr3/c1-12-7-13(2)20(14(3)8-12)30(27,28)26-19(21(22,23)24)9-15-11-25-18-6-5-16(29-4)10-17(15)18;1-11-6-12(2)19(13(3)7-11)29(27,28)25-18(20(21,22)23)8-14-10-24-17-5-4-15(26)9-16(14)17;2-1-3;2-1(3)4/h5-8,10-11,19,25-26H,9H2,1-4H3;4-7,9-10,18,24-26H,8H2,1-3H3;1H2;
InChIKeyNBJHCERWIGFURY-UHFFFAOYSA-N
MW1202.40 g/mol
LogP12.38
Rot. Bonds11

About dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide

dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide (PubChem CID 159732221) has the molecular formula C42H46BBr3Cl2F6N4O6S2 and a molecular weight of 1202.40 g/mol. Its IUPAC name is dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Namedichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide
PubChem CID159732221
Molecular FormulaC42H46BBr3Cl2F6N4O6S2
Molecular Weight1202.40 g/mol
Exact Mass1197.98
IUPAC Namedichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide
SMILESBrB(Br)Br.COc1ccc2[nH]cc(CC(NS(=O)(=O)c3c(C)cc(C)cc3C)C(F)(F)F)c2c1.Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(F)(F)F)c(C)c1.ClCCl
InChIInChI=1S/C21H23F3N2O3S.C20H21F3N2O3S.CH2Cl2.BBr3/c1-12-7-13(2)20(14(3)8-12)30(27,28)26-19(21(22,23)24)9-15-11-25-18-6-5-16(29-4)10-17(15)18;1-11-6-12(2)19(13(3)7-11)29(27,28)25-18(20(21,22)23)8-14-10-24-17-5-4-15(26)9-16(14)17;2-1-3;2-1(3)4/h5-8,10-11,19,25-26H,9H2,1-4H3;4-7,9-10,18,24-26H,8H2,1-3H3;1H2;
InChIKeyNBJHCERWIGFURY-UHFFFAOYSA-N
XLogP12.38
TPSA153.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001202.40
LogP ≤ 512.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[5-(methylamino)-1H-indol-3-yl]propan-2-yl]benzenesulfonamide
CID 162603823
2-amino-4,6-dibromo-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide
CID 57473916
1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-amine
CID 135044105
methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 134909144
methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 10046547
N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 57474030
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11099560
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
CID 69317062
N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25167951
methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate
CID 58843105

Frequently Asked Questions

What is the IUPAC name of dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide (CID 159732221) is dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide is BrB(Br)Br.COc1ccc2[nH]cc(CC(NS(=O)(=O)c3c(C)cc(C)cc3C)C(F)(F)F)c2c1.Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(F)(F)F)c(C)c1.ClCCl.
What is the InChIKey of dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is NBJHCERWIGFURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S.C20H21F3N2O3S.CH2Cl2.BBr3/c1-12-7-13(2)20(14(3)8-12)30(27,28)26-19(21(22,23)24)9-15-11-25-18-6-5-16(29-4)10-17(15)18;1-11-6-12(2)19(13(3)7-11)29(27,28)25-18(20(21,22)23)8-14-10-24-17-5-4-15(26)9-16(14)17;2-1-3;2-1(3)4/h5-8,10-11,19,25-26H,9H2,1-4H3;4-7,9-10,18,24-26H,8H2,1-3H3;1H2;.
What are the key properties of dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide?
dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 1202.40 g/mol, XLogP of 12.38, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 159732221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).