2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide

C20H22ClF2NO2S — CID 4218644

IUPAC2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide
SMILESCc1ccc(C(C)(C)C)cc1SCC(=O)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C20H22ClF2NO2S/c1-13-5-6-14(19(2,3)4)11-17(13)27-12-18(25)24-15-7-9-16(10-8-15)26-20(21,22)23/h5-11H,12H2,1-4H3,(H,24,25)
InChIKeyBMCOTPSBBZGFPO-UHFFFAOYSA-N
MW413.92 g/mol
LogP6.19
Rot. Bonds6

About 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide

2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide (PubChem CID 4218644) has the molecular formula C20H22ClF2NO2S and a molecular weight of 413.92 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide
PubChem CID4218644
Molecular FormulaC20H22ClF2NO2S
Molecular Weight413.92 g/mol
Exact Mass413.10
IUPAC Name2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide
SMILESCc1ccc(C(C)(C)C)cc1SCC(=O)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C20H22ClF2NO2S/c1-13-5-6-14(19(2,3)4)11-17(13)27-12-18(25)24-15-7-9-16(10-8-15)26-20(21,22)23/h5-11H,12H2,1-4H3,(H,24,25)
InChIKeyBMCOTPSBBZGFPO-UHFFFAOYSA-N
XLogP6.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.92
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4201897
2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 4299760
N-(2-bromophenyl)-2-(5-tert-butyl-2-methylphenyl)sulfanylacetamide
CID 4092566
2-[[2-(5-tert-butyl-2-methylphenyl)sulfanylacetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8590599
2-(5-amino-2-methylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 79141243
N-benzyl-2-(5-tert-butyl-2-methylphenyl)sulfanylacetamide
CID 3610323
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1044749
2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 3686573
N-(3,5-dimethoxyphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 2708614
N-(4-fluorophenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 5051825
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 46633568

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide?
The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide (CID 4218644) is 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide.
What is the SMILES notation for 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide?
The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide is Cc1ccc(C(C)(C)C)cc1SCC(=O)Nc1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide?
The InChIKey is BMCOTPSBBZGFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2NO2S/c1-13-5-6-14(19(2,3)4)11-17(13)27-12-18(25)24-15-7-9-16(10-8-15)26-20(21,22)23/h5-11H,12H2,1-4H3,(H,24,25).
What are the key properties of 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide?
2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide has a molecular weight of 413.92 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[4-[chloro(difluoro)methoxy]phenyl]acetamide is sourced from PubChem (CID 4218644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).