4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid

C22H16ClFN2O4S — CID 23095254

IUPAC4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2F)cc1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C22H16ClFN2O4S/c23-17-10-5-13(22(29)30)11-19(17)26-20(27)12-31-15-8-6-14(7-9-15)25-21(28)16-3-1-2-4-18(16)24/h1-11H,12H2,(H,25,28)(H,26,27)(H,29,30)
InChIKeyVLKOTXICSICIKF-UHFFFAOYSA-N
MW458.90 g/mol
LogP5.16
Rot. Bonds7

About 4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid

4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 23095254) has the molecular formula C22H16ClFN2O4S and a molecular weight of 458.90 g/mol. Its IUPAC name is 4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID23095254
Molecular FormulaC22H16ClFN2O4S
Molecular Weight458.90 g/mol
Exact Mass458.05
IUPAC Name4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2F)cc1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C22H16ClFN2O4S/c23-17-10-5-13(22(29)30)11-19(17)26-20(27)12-31-15-8-6-14(7-9-15)25-21(28)16-3-1-2-4-18(16)24/h1-11H,12H2,(H,25,28)(H,26,27)(H,29,30)
InChIKeyVLKOTXICSICIKF-UHFFFAOYSA-N
XLogP5.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785276
4-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18903938
3-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22785327
4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096235
N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23097520
2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785275
2-fluoro-N-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22779257
N-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 22775332
3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18903939
4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 22782039
N-[3-[(2-aminoacetyl)amino]-4-chlorophenyl]-2-fluorobenzamide
CID 39184440
2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23095251

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid (CID 23095254) is 4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid is O=C(CSc1ccc(NC(=O)c2ccccc2F)cc1)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is VLKOTXICSICIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4S/c23-17-10-5-13(22(29)30)11-19(17)26-20(27)12-31-15-8-6-14(7-9-15)25-21(28)16-3-1-2-4-18(16)24/h1-11H,12H2,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 458.90 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 23095254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).