[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate

C23H20N2O4S — CID 108928711

IUPAC[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2ccccc2NC(=O)c2ccccc2S)c1
InChIInChI=1S/C23H20N2O4S/c1-15(26)29-18-9-6-8-16(13-18)22(27)24-14-17-7-2-4-11-20(17)25-23(28)19-10-3-5-12-21(19)30/h2-13,30H,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyZEDOQEUJPITCNP-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.08
Rot. Bonds6

About [3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate

[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108928711) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is [3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108928711
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2ccccc2NC(=O)c2ccccc2S)c1
InChIInChI=1S/C23H20N2O4S/c1-15(26)29-18-9-6-8-16(13-18)22(27)24-14-17-7-2-4-11-20(17)25-23(28)19-10-3-5-12-21(19)30/h2-13,30H,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyZEDOQEUJPITCNP-UHFFFAOYSA-N
XLogP4.08
TPSA84.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928793
[3-[[2-[(4-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928571
[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928561
[3-[[2-[(2-phenoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928735
[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928766
[3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928778
[3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928616
[3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928840
[3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928917
[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108928061
[3-[[2-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928633
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate (CID 108928711) is [3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCc2ccccc2NC(=O)c2ccccc2S)c1.
What is the InChIKey of [3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is ZEDOQEUJPITCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-15(26)29-18-9-6-8-16(13-18)22(27)24-14-17-7-2-4-11-20(17)25-23(28)19-10-3-5-12-21(19)30/h2-13,30H,14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of [3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 420.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108928711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).