4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C49H56BBrF6N6O6S2 — CID 158633632

IUPAC4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESBrc1cn(C2CC2)cn1.C.CNS(=O)(=O)c1ccc(Cc2cccc(C(F)(F)F)c2)c(-c2cn(C3CC3)cn2)c1.CNS(=O)(=O)c1ccc(Cc2cccc(C(F)(F)F)c2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H25BF3NO4S.C21H20F3N3O2S.C6H7BrN2.CH4/c1-19(2)20(3,4)30-22(29-19)18-13-17(31(27,28)26-5)10-9-15(18)11-14-7-6-8-16(12-14)21(23,24)25;1-25-30(28,29)18-8-5-15(9-14-3-2-4-16(10-14)21(22,23)24)19(11-18)20-12-27(13-26-20)17-6-7-17;7-6-3-9(4-8-6)5-1-2-5;/h6-10,12-13,26H,11H2,1-5H3;2-5,8,10-13,17,25H,6-7,9H2,1H3;3-5H,1-2H2;1H4
InChIKeyHZMNPGCPXBFCGP-UHFFFAOYSA-N
MW1093.86 g/mol
LogP10.52
Rot. Bonds12

About 4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 158633632) has the molecular formula C49H56BBrF6N6O6S2 and a molecular weight of 1093.86 g/mol. Its IUPAC name is 4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID158633632
Molecular FormulaC49H56BBrF6N6O6S2
Molecular Weight1093.86 g/mol
Exact Mass1092.29
IUPAC Name4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESBrc1cn(C2CC2)cn1.C.CNS(=O)(=O)c1ccc(Cc2cccc(C(F)(F)F)c2)c(-c2cn(C3CC3)cn2)c1.CNS(=O)(=O)c1ccc(Cc2cccc(C(F)(F)F)c2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H25BF3NO4S.C21H20F3N3O2S.C6H7BrN2.CH4/c1-19(2)20(3,4)30-22(29-19)18-13-17(31(27,28)26-5)10-9-15(18)11-14-7-6-8-16(12-14)21(23,24)25;1-25-30(28,29)18-8-5-15(9-14-3-2-4-16(10-14)21(22,23)24)19(11-18)20-12-27(13-26-20)17-6-7-17;7-6-3-9(4-8-6)5-1-2-5;/h6-10,12-13,26H,11H2,1-5H3;2-5,8,10-13,17,25H,6-7,9H2,1H3;3-5H,1-2H2;1H4
InChIKeyHZMNPGCPXBFCGP-UHFFFAOYSA-N
XLogP10.52
TPSA146.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.86
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 160573067
N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
CID 158234105
3-(1-cyclopropylimidazol-4-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylbenzenesulfonamide;3-(1-cyclopropylimidazol-4-yl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-methylbenzenesulfonamide;4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-ethylimidazol-4-yl)-N-methylbenzenesulfonamide;4-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide;N-methyl-3-(2-methyltetrazol-5-yl)-4-(4-phenylanilino)benzenesulfonamide
CID 163422069
3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide
CID 155444282
N-methyl-3-(1-methylimidazol-4-yl)-4-[(4-methylphenyl)methyl]benzenesulfonamide
CID 163534192
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 165368859
N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486975
3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 140792735
3-[4-(methylsulfamoyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
CID 55945493
N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
CID 163393358
4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
CID 166161977
4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane
CID 68552876

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 158633632) is 4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is Brc1cn(C2CC2)cn1.C.CNS(=O)(=O)c1ccc(Cc2cccc(C(F)(F)F)c2)c(-c2cn(C3CC3)cn2)c1.CNS(=O)(=O)c1ccc(Cc2cccc(C(F)(F)F)c2)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is HZMNPGCPXBFCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BF3NO4S.C21H20F3N3O2S.C6H7BrN2.CH4/c1-19(2)20(3,4)30-22(29-19)18-13-17(31(27,28)26-5)10-9-15(18)11-14-7-6-8-16(12-14)21(23,24)25;1-25-30(28,29)18-8-5-15(9-14-3-2-4-16(10-14)21(22,23)24)19(11-18)20-12-27(13-26-20)17-6-7-17;7-6-3-9(4-8-6)5-1-2-5;/h6-10,12-13,26H,11H2,1-5H3;2-5,8,10-13,17,25H,6-7,9H2,1H3;3-5H,1-2H2;1H4.
What are the key properties of 4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 1093.86 g/mol, XLogP of 10.52, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 158633632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).