4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

C24H21N3O3S — CID 18901930

IUPAC4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C24H21N3O3S/c25-24(30)18-10-12-19(13-11-18)26-23(29)16-31-21-8-4-7-20(15-21)27-22(28)14-9-17-5-2-1-3-6-17/h1-15H,16H2,(H2,25,30)(H,26,29)(H,27,28)/b14-9+
InChIKeyRYNUDHZWOPSRSE-NTEUORMPSA-N
MW431.52 g/mol
LogP4.17
Rot. Bonds8

About 4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (PubChem CID 18901930) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
PubChem CID18901930
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C24H21N3O3S/c25-24(30)18-10-12-19(13-11-18)26-23(29)16-31-21-8-4-7-20(15-21)27-22(28)14-9-17-5-2-1-3-6-17/h1-15H,16H2,(H2,25,30)(H,26,29)(H,27,28)/b14-9+
InChIKeyRYNUDHZWOPSRSE-NTEUORMPSA-N
XLogP4.17
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.17
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

(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901911
(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901896
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901917
(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901879
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate
CID 19318472
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906826
(E)-N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 22779668
(E)-N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 19299456
4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096235
4-[3-[[(E)-3-phenylprop-2-enoyl]amino]propanoylamino]benzamide
CID 9441769
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (CID 18901930) is 4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)/C=C/c3ccccc3)c2)cc1.
What is the InChIKey of 4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The InChIKey is RYNUDHZWOPSRSE-NTEUORMPSA-N. The full InChI is InChI=1S/C24H21N3O3S/c25-24(30)18-10-12-19(13-11-18)26-23(29)16-31-21-8-4-7-20(15-21)27-22(28)14-9-17-5-2-1-3-6-17/h1-15H,16H2,(H2,25,30)(H,26,29)(H,27,28)/b14-9+.
What are the key properties of 4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide has a molecular weight of 431.52 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 18901930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).