4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid

C10H13F2NO5S2 — CID 167954729

IUPAC4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCOc1sccc1S(=O)(=O)NC(C)(CC(=O)O)C(F)F
InChIInChI=1S/C10H13F2NO5S2/c1-10(9(11)12,5-7(14)15)13-20(16,17)6-3-4-19-8(6)18-2/h3-4,9,13H,5H2,1-2H3,(H,14,15)
InChIKeyJEGDOQYMRUSLSP-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.53
Rot. Bonds7

About 4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid

4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 167954729) has the molecular formula C10H13F2NO5S2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid
PubChem CID167954729
Molecular FormulaC10H13F2NO5S2
Molecular Weight329.35 g/mol
Exact Mass329.02
IUPAC Name4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCOc1sccc1S(=O)(=O)NC(C)(CC(=O)O)C(F)F
InChIInChI=1S/C10H13F2NO5S2/c1-10(9(11)12,5-7(14)15)13-20(16,17)6-3-4-19-8(6)18-2/h3-4,9,13H,5H2,1-2H3,(H,14,15)
InChIKeyJEGDOQYMRUSLSP-UHFFFAOYSA-N
XLogP1.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
CID 167942914
3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
CID 166288413
3-[(2-cyclopropyl-1,3-thiazol-5-yl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
CID 167945305
2-methoxythiophene-3-sulfonyl chloride
CID 18769960
3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid
CID 117415569
(3-chlorosulfonylthiophen-2-yl) methyl carbonate
CID 89266799
N-[2-(2,2-dichlorocyclopropyl)ethyl]-2-methoxythiophene-3-sulfonamide
CID 166272639
[3-[[2-methoxy-4-(pentylamino)phenyl]sulfamoyl]thiophen-2-yl] methyl carbonate
CID 71092870
3-(2,2,3,3-tetrafluoropropylsulfamoyl)thiophene-2-carboxylic acid
CID 114169173
3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 138044228
1-(2-methoxythiophen-3-yl)sulfonyl-2-methylazetidine-2-carboxylic acid
CID 167805091
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 64551364

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid (CID 167954729) is 4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid is COc1sccc1S(=O)(=O)NC(C)(CC(=O)O)C(F)F.
What is the InChIKey of 4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is JEGDOQYMRUSLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO5S2/c1-10(9(11)12,5-7(14)15)13-20(16,17)6-3-4-19-8(6)18-2/h3-4,9,13H,5H2,1-2H3,(H,14,15).
What are the key properties of 4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid?
4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 329.35 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 167954729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).