4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid

C24H19ClN2O4S — CID 23096235

IUPAC4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(SCC(=O)Nc2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C24H19ClN2O4S/c25-20-12-7-17(24(30)31)14-21(20)27-23(29)15-32-19-10-8-18(9-11-19)26-22(28)13-6-16-4-2-1-3-5-16/h1-14H,15H2,(H,26,28)(H,27,29)(H,30,31)/b13-6+
InChIKeyHWDKVKZENNPQJS-AWNIVKPZSA-N
MW466.95 g/mol
LogP5.42
Rot. Bonds8

About 4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid

4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 23096235) has the molecular formula C24H19ClN2O4S and a molecular weight of 466.95 g/mol. Its IUPAC name is 4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID23096235
Molecular FormulaC24H19ClN2O4S
Molecular Weight466.95 g/mol
Exact Mass466.08
IUPAC Name4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(SCC(=O)Nc2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C24H19ClN2O4S/c25-20-12-7-17(24(30)31)14-21(20)27-23(29)15-32-19-10-8-18(9-11-19)26-22(28)13-6-16-4-2-1-3-5-16/h1-14H,15H2,(H,26,28)(H,27,29)(H,30,31)/b13-6+
InChIKeyHWDKVKZENNPQJS-AWNIVKPZSA-N
XLogP5.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.95
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23095254
4-chloro-N-phenyl-3-(3-phenylprop-2-enoylamino)benzamide
CID 1228214
3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 22190939
4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 22782039
(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901879
4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 18901930
3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide
CID 82034414
3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 22189679
(E)-N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 22779668
(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901896
(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901911
2-[[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785276

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid (CID 23096235) is 4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid is O=C(/C=C/c1ccccc1)Nc1ccc(SCC(=O)Nc2cc(C(=O)O)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is HWDKVKZENNPQJS-AWNIVKPZSA-N. The full InChI is InChI=1S/C24H19ClN2O4S/c25-20-12-7-17(24(30)31)14-21(20)27-23(29)15-32-19-10-8-18(9-11-19)26-22(28)13-6-16-4-2-1-3-5-16/h1-14H,15H2,(H,26,28)(H,27,29)(H,30,31)/b13-6+.
What are the key properties of 4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 466.95 g/mol, XLogP of 5.42, 8 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-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 23096235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).