methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate

C13H17F2NO4S — CID 43404938

IUPACmethyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO4S/c1-8(2)6-12(13(17)20-3)16-21(18,19)9-4-5-10(14)11(15)7-9/h4-5,7-8,12,16H,6H2,1-3H3
InChIKeyZLAKVLVVIXBREM-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.83
Rot. Bonds6

About methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate

methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate (PubChem CID 43404938) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate
PubChem CID43404938
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Namemethyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO4S/c1-8(2)6-12(13(17)20-3)16-21(18,19)9-4-5-10(14)11(15)7-9/h4-5,7-8,12,16H,6H2,1-3H3
InChIKeyZLAKVLVVIXBREM-UHFFFAOYSA-N
XLogP1.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 120581571
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 65480621
N-[(2R)-1-aminopropan-2-yl]-3,4-difluorobenzenesulfonamide
CID 104873374
methyl 2-chloro-3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 103493543
methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3750303
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321
N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide
CID 113376804
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate (CID 43404938) is methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate?
The InChIKey is ZLAKVLVVIXBREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-8(2)6-12(13(17)20-3)16-21(18,19)9-4-5-10(14)11(15)7-9/h4-5,7-8,12,16H,6H2,1-3H3.
What are the key properties of methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate?
methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate has a molecular weight of 321.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 43404938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).