2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide

C12H16F2N2O3S2 — CID 43105636

IUPAC2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C12H16F2N2O3S2/c1-21(18,19)7-6-8(15)11(17)16-9-4-2-3-5-10(9)20-12(13)14/h2-5,8,12H,6-7,15H2,1H3,(H,16,17)
InChIKeyBEGMMPYYYLYHJT-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.70
Rot. Bonds7

About 2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide

2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide (PubChem CID 43105636) has the molecular formula C12H16F2N2O3S2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide
PubChem CID43105636
Molecular FormulaC12H16F2N2O3S2
Molecular Weight338.40 g/mol
Exact Mass338.06
IUPAC Name2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C12H16F2N2O3S2/c1-21(18,19)7-6-8(15)11(17)16-9-4-2-3-5-10(9)20-12(13)14/h2-5,8,12H,6-7,15H2,1H3,(H,16,17)
InChIKeyBEGMMPYYYLYHJT-UHFFFAOYSA-N
XLogP1.70
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide
CID 65225730
N-[2-(difluoromethylsulfanyl)phenyl]-2-sulfanylpropanamide
CID 107020226
4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496077
2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 103586036
1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea
CID 47032909
2-amino-N-(2-chloro-5-fluorophenyl)-4-methylsulfonylbutanamide
CID 103827501
N-(4-acetamidophenyl)-2-amino-4-methylsulfonylbutanamide
CID 43109034
2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide
CID 43097188
N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide
CID 78906718
1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 94818398
2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide
CID 43712537
2-bromo-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 63678703

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide (CID 43105636) is 2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide is CS(=O)(=O)CCC(N)C(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of 2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide?
The InChIKey is BEGMMPYYYLYHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3S2/c1-21(18,19)7-6-8(15)11(17)16-9-4-2-3-5-10(9)20-12(13)14/h2-5,8,12H,6-7,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide?
2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide has a molecular weight of 338.40 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 43105636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).