2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide

C18H20F2N2OS — CID 112812209

IUPAC2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H20F2N2OS/c1-12(2)22(3)17(23)15-6-4-5-7-16(15)21-13-8-10-14(11-9-13)24-18(19)20/h4-12,18,21H,1-3H3
InChIKeyJIZNTHUBCCYBBP-UHFFFAOYSA-N
MW350.43 g/mol
LogP5.23
Rot. Bonds6

About 2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide

2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 112812209) has the molecular formula C18H20F2N2OS and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide
PubChem CID112812209
Molecular FormulaC18H20F2N2OS
Molecular Weight350.43 g/mol
Exact Mass350.13
IUPAC Name2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H20F2N2OS/c1-12(2)22(3)17(23)15-6-4-5-7-16(15)21-13-8-10-14(11-9-13)24-18(19)20/h4-12,18,21H,1-3H3
InChIKeyJIZNTHUBCCYBBP-UHFFFAOYSA-N
XLogP5.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(difluoromethylsulfanyl)anilino]-N-[2-(difluoromethylsulfanyl)phenyl]benzamide
CID 21179535
1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone
CID 52895268
2-[4-(difluoromethylsulfanyl)anilino]-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 55433243
azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone
CID 2313407
2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55520479
[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone
CID 112792151
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-piperazin-1-ylmethanone
CID 1182724
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 2313287
2-[4-(difluoromethylsulfanyl)anilino]-N-(pyridin-2-ylmethyl)benzamide
CID 25469086
N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide
CID 112767631
2-[4-(difluoromethylsulfanyl)anilino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2539246
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 55318748

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide (CID 112812209) is 2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1ccccc1Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is JIZNTHUBCCYBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2OS/c1-12(2)22(3)17(23)15-6-4-5-7-16(15)21-13-8-10-14(11-9-13)24-18(19)20/h4-12,18,21H,1-3H3.
What are the key properties of 2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide?
2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 350.43 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 112812209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).