4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid

C19H20F2N2O4S — CID 155312017

IUPAC4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid
SMILESCCC(CC)C(=O)Nc1ccc(S(=O)Nc2cc(F)c(C(=O)O)cc2F)cc1
InChIInChI=1S/C19H20F2N2O4S/c1-3-11(4-2)18(24)22-12-5-7-13(8-6-12)28(27)23-17-10-15(20)14(19(25)26)9-16(17)21/h5-11,23H,3-4H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyCHLRHZHZVVYRHS-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.17
Rot. Bonds8

About 4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid

4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid (PubChem CID 155312017) has the molecular formula C19H20F2N2O4S and a molecular weight of 410.44 g/mol. Its IUPAC name is 4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid
PubChem CID155312017
Molecular FormulaC19H20F2N2O4S
Molecular Weight410.44 g/mol
Exact Mass410.11
IUPAC Name4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid
SMILESCCC(CC)C(=O)Nc1ccc(S(=O)Nc2cc(F)c(C(=O)O)cc2F)cc1
InChIInChI=1S/C19H20F2N2O4S/c1-3-11(4-2)18(24)22-12-5-7-13(8-6-12)28(27)23-17-10-15(20)14(19(25)26)9-16(17)21/h5-11,23H,3-4H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyCHLRHZHZVVYRHS-UHFFFAOYSA-N
XLogP4.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid with MolForge

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Related Compounds

2-chloro-5-(2-ethylbutanoylamino)benzoic acid
CID 60778386
4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid
CID 155312129
2-ethyl-N-[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]butanamide
CID 1000871
5-(2-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712184
4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid
CID 17362944
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
2-ethyl-N-(4-iodophenyl)butanamide
CID 835344
2-ethyl-N-[4-[[4-(2-ethylbutanoylamino)phenyl]methyl]phenyl]butanamide
CID 2165509
2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 55057495
N-[5-(2,4-difluoroanilino)-2-pyridinyl]-2-ethylbutanamide
CID 113036420
2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
CID 55129479
N-(4-chloro-3-hydroxyphenyl)-2-ethylbutanamide
CID 64788855

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid?
The IUPAC name of 4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid (CID 155312017) is 4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid?
The canonical SMILES for 4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid is CCC(CC)C(=O)Nc1ccc(S(=O)Nc2cc(F)c(C(=O)O)cc2F)cc1.
What is the InChIKey of 4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid?
The InChIKey is CHLRHZHZVVYRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4S/c1-3-11(4-2)18(24)22-12-5-7-13(8-6-12)28(27)23-17-10-15(20)14(19(25)26)9-16(17)21/h5-11,23H,3-4H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid?
4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid has a molecular weight of 410.44 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid is sourced from PubChem (CID 155312017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).