3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid

C22H17FN2O4S — CID 18903939

IUPAC3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)c2ccccc2F)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H17FN2O4S/c23-19-10-2-1-9-18(19)21(27)25-16-7-4-8-17(12-16)30-13-20(26)24-15-6-3-5-14(11-15)22(28)29/h1-12H,13H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyUCTZBDAJYDXTOO-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.51
Rot. Bonds7

About 3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid

3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 18903939) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID18903939
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC Name3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)c2ccccc2F)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H17FN2O4S/c23-19-10-2-1-9-18(19)21(27)25-16-7-4-8-17(12-16)30-13-20(26)24-15-6-3-5-14(11-15)22(28)29/h1-12H,13H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyUCTZBDAJYDXTOO-UHFFFAOYSA-N
XLogP4.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18903938
2-fluoro-N-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylphenyl]benzamide
CID 18913011
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18903952
3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19310332
2-fluoro-N-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18913014
4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896534
3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid
CID 45425864
2-fluoro-N-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22779257
4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23095254
2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895677
3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23100077
4-[[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896494

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid (CID 18903939) is 3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid is O=C(CSc1cccc(NC(=O)c2ccccc2F)c1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is UCTZBDAJYDXTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c23-19-10-2-1-9-18(19)21(27)25-16-7-4-8-17(12-16)30-13-20(26)24-15-6-3-5-14(11-15)22(28)29/h1-12H,13H2,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 424.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 18903939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).