(2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide

C12H16F2N2O3S2 — CID 61179801

IUPAC(2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H16F2N2O3S2/c1-20-7-6-10(15)11(17)16-8-2-4-9(5-3-8)21(18,19)12(13)14/h2-5,10,12H,6-7,15H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyKZNJBLILKIJSEK-JTQLQIEISA-N
MW338.40 g/mol
LogP1.70
Rot. Bonds7

About (2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide (PubChem CID 61179801) has the molecular formula C12H16F2N2O3S2 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide
PubChem CID61179801
Molecular FormulaC12H16F2N2O3S2
Molecular Weight338.40 g/mol
Exact Mass338.06
IUPAC Name(2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H16F2N2O3S2/c1-20-7-6-10(15)11(17)16-8-2-4-9(5-3-8)21(18,19)12(13)14/h2-5,10,12H,6-7,15H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyKZNJBLILKIJSEK-JTQLQIEISA-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

(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119300044
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2R)-2-amino-4-methylsulfanyl-N-[6-(trifluoromethyl)-3-pyridinyl]butanamide
CID 104908933
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 61149114
2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide
CID 76887895
(2R)-2-amino-N-(4-butan-2-ylphenyl)-4-methylsulfanylbutanamide
CID 104907160
(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
CID 104907289
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide (CID 61179801) is (2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is KZNJBLILKIJSEK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16F2N2O3S2/c1-20-7-6-10(15)11(17)16-8-2-4-9(5-3-8)21(18,19)12(13)14/h2-5,10,12H,6-7,15H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide 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 (2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 61179801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).