N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide

C27H37Cl2N3O3SSi — CID 69492699

IUPACN-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide
SMILESCn1cc(-c2ccc(N(Cc3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)nc1C(C)(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H37Cl2N3O3SSi/c1-26(2,3)37(8,9)35-27(4,5)25-30-23(18-31(25)6)19-13-15-21(16-14-19)32(36(7,33)34)17-20-11-10-12-22(28)24(20)29/h10-16,18H,17H2,1-9H3
InChIKeyJQOXZDSQTIJERX-UHFFFAOYSA-N
MW582.67 g/mol
LogP7.62
Rot. Bonds8

About N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide

N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide (PubChem CID 69492699) has the molecular formula C27H37Cl2N3O3SSi and a molecular weight of 582.67 g/mol. Its IUPAC name is N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide
PubChem CID69492699
Molecular FormulaC27H37Cl2N3O3SSi
Molecular Weight582.67 g/mol
Exact Mass581.17
IUPAC NameN-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide
SMILESCn1cc(-c2ccc(N(Cc3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)nc1C(C)(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H37Cl2N3O3SSi/c1-26(2,3)37(8,9)35-27(4,5)25-30-23(18-31(25)6)19-13-15-21(16-14-19)32(36(7,33)34)17-20-11-10-12-22(28)24(20)29/h10-16,18H,17H2,1-9H3
InChIKeyJQOXZDSQTIJERX-UHFFFAOYSA-N
XLogP7.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]methanesulfonamide
CID 16660952
N-[(2,3-dichlorophenyl)methyl]-N-(4-pyrazol-1-ylphenyl)methanesulfonamide
CID 69193005
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]pyrrolidine-1-carboxamide
CID 16662027
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide
CID 87725909
N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide
CID 69183544
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 87726081
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 140515247
4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 69492654
tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate
CID 69181387
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide
CID 87726763
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide
CID 87726710
4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]-N-methylbenzamide
CID 69184260

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide (CID 69492699) is N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide is Cn1cc(-c2ccc(N(Cc3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)nc1C(C)(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide?
The InChIKey is JQOXZDSQTIJERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N3O3SSi/c1-26(2,3)37(8,9)35-27(4,5)25-30-23(18-31(25)6)19-13-15-21(16-14-19)32(36(7,33)34)17-20-11-10-12-22(28)24(20)29/h10-16,18H,17H2,1-9H3.
What are the key properties of N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide?
N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide has a molecular weight of 582.67 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylimidazol-4-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 69492699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).