bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide

C29H22Cl2F5N5O4SSi — CID 87991454

IUPACbis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESC[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1.O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C16H15F2N3Si.C13H7Cl2F3N2O4S/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16;14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h2-11H,12H2,1H3;1-6,19H
InChIKeyNWDKQGQJDBYNMR-UHFFFAOYSA-N
MW730.57 g/mol
LogP6.71
Rot. Bonds8

About bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide

bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 87991454) has the molecular formula C29H22Cl2F5N5O4SSi and a molecular weight of 730.57 g/mol. Its IUPAC name is bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Namebis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID87991454
Molecular FormulaC29H22Cl2F5N5O4SSi
Molecular Weight730.57 g/mol
Exact Mass729.05
IUPAC Namebis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESC[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1.O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C16H15F2N3Si.C13H7Cl2F3N2O4S/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16;14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h2-11H,12H2,1H3;1-6,19H
InChIKeyNWDKQGQJDBYNMR-UHFFFAOYSA-N
XLogP6.71
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.57
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-nitrophenyl)-4-fluorobenzenesulfonamide
CID 60631764
4-chloro-N-(2-chloro-4-nitrophenyl)benzenesulfonamide
CID 2796797
4-chloro-N-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 54115765
2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
CID 95173818
4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 156833204
3,4-dichloro-N-(2-chloro-4-fluorophenyl)benzenesulfonamide
CID 26969900
4-chloro-N-pyrimidin-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 75505555
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide
CID 46677366
4-chloro-N-(5-chloro-2-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67972012
3-chloro-N-(2,5-dichlorophenyl)-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 59982439
4-chloro-N-(2-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 14536176
N-(2-chloro-4-nitrophenyl)propane-1-sulfonamide
CID 60641413

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide (CID 87991454) is bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide is C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1.O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NWDKQGQJDBYNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3Si.C13H7Cl2F3N2O4S/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16;14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h2-11H,12H2,1H3;1-6,19H.
What are the key properties of bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide?
bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 730.57 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87991454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).