methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate

C29H32ClF4NO6SSi — CID 170568475

IUPACmethyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(C(F)F)c(S(=O)(=O)Nc2cc(-c3ccccc3OCCO[Si](C)(C)C(C)(C)C)c(F)cc2F)c1
InChIInChI=1S/C29H32ClF4NO6SSi/c1-29(2,3)43(5,6)41-12-11-40-24-10-8-7-9-18(24)19-15-23(22(32)16-21(19)31)35-42(37,38)25-14-17(28(36)39-4)13-20(30)26(25)27(33)34/h7-10,13-16,27,35H,11-12H2,1-6H3
InChIKeyZAPXLAUFCBTEFZ-UHFFFAOYSA-N
MW662.17 g/mol
LogP8.21
Rot. Bonds11

About methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate

methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate (PubChem CID 170568475) has the molecular formula C29H32ClF4NO6SSi and a molecular weight of 662.17 g/mol. Its IUPAC name is methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate
PubChem CID170568475
Molecular FormulaC29H32ClF4NO6SSi
Molecular Weight662.17 g/mol
Exact Mass661.13
IUPAC Namemethyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(C(F)F)c(S(=O)(=O)Nc2cc(-c3ccccc3OCCO[Si](C)(C)C(C)(C)C)c(F)cc2F)c1
InChIInChI=1S/C29H32ClF4NO6SSi/c1-29(2,3)43(5,6)41-12-11-40-24-10-8-7-9-18(24)19-15-23(22(32)16-21(19)31)35-42(37,38)25-14-17(28(36)39-4)13-20(30)26(25)27(33)34/h7-10,13-16,27,35H,11-12H2,1-6H3
InChIKeyZAPXLAUFCBTEFZ-UHFFFAOYSA-N
XLogP8.21
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.17
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate
CID 170315165
tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate
CID 174144158
ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
CID 146545997
3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 170315224
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxy-N-methylbenzamide
CID 146545980
N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 170568499
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267
4-chloro-N-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 46422535
methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
CID 66918500
methyl 5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluoropyridine-2-carboxylate
CID 131748526
methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate
CID 87026690

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate?
The IUPAC name of methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate (CID 170568475) is methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate?
The canonical SMILES for methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate is COC(=O)c1cc(Cl)c(C(F)F)c(S(=O)(=O)Nc2cc(-c3ccccc3OCCO[Si](C)(C)C(C)(C)C)c(F)cc2F)c1.
What is the InChIKey of methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate?
The InChIKey is ZAPXLAUFCBTEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF4NO6SSi/c1-29(2,3)43(5,6)41-12-11-40-24-10-8-7-9-18(24)19-15-23(22(32)16-21(19)31)35-42(37,38)25-14-17(28(36)39-4)13-20(30)26(25)27(33)34/h7-10,13-16,27,35H,11-12H2,1-6H3.
What are the key properties of methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate?
methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate has a molecular weight of 662.17 g/mol, XLogP of 8.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate is sourced from PubChem (CID 170568475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).