2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide

C13H18F2N2O3S — CID 76887895

IUPAC2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(N)C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H18F2N2O3S/c1-13(2,3)10(16)11(18)17-8-4-6-9(7-5-8)21(19,20)12(14)15/h4-7,10,12H,16H2,1-3H3,(H,17,18)
InChIKeyKVDQDRUWEAZKAB-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.99
Rot. Bonds4

About 2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide

2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide (PubChem CID 76887895) has the molecular formula C13H18F2N2O3S and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide
PubChem CID76887895
Molecular FormulaC13H18F2N2O3S
Molecular Weight320.36 g/mol
Exact Mass320.10
IUPAC Name2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(N)C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H18F2N2O3S/c1-13(2,3)10(16)11(18)17-8-4-6-9(7-5-8)21(19,20)12(14)15/h4-7,10,12H,16H2,1-3H3,(H,17,18)
InChIKeyKVDQDRUWEAZKAB-UHFFFAOYSA-N
XLogP1.99
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
N-[4-(difluoromethylsulfonyl)phenyl]-2-methoxypropanamide
CID 47301190
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
(2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide
CID 61179801
methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 61179916
methyl N-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 103928929
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354
(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 103928418
(2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide
CID 175833956
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
(2S)-2-amino-N-(4-methoxyphenyl)-3,3-dimethylbutanamide
CID 61149357
(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide
CID 119704534

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of 2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide (CID 76887895) is 2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide is CC(C)(C)C(N)C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is KVDQDRUWEAZKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3S/c1-13(2,3)10(16)11(18)17-8-4-6-9(7-5-8)21(19,20)12(14)15/h4-7,10,12H,16H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide?
2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 320.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 76887895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).