[4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate

C22H15N3O5S — CID 26288729

IUPAC[4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CSc3ccc(C(N)=O)cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H15N3O5S/c23-12-14-1-3-15(4-2-14)16-5-8-18(9-6-16)30-21(26)13-31-20-10-7-17(22(24)27)11-19(20)25(28)29/h1-11H,13H2,(H2,24,27)
InChIKeyJAYIHWCSOVNQGR-UHFFFAOYSA-N
MW433.45 g/mol
LogP3.93
Rot. Bonds7

About [4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate

[4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (PubChem CID 26288729) has the molecular formula C22H15N3O5S and a molecular weight of 433.45 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
PubChem CID26288729
Molecular FormulaC22H15N3O5S
Molecular Weight433.45 g/mol
Exact Mass433.07
IUPAC Name[4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CSc3ccc(C(N)=O)cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H15N3O5S/c23-12-14-1-3-15(4-2-14)16-5-8-18(9-6-16)30-21(26)13-31-20-10-7-17(22(24)27)11-19(20)25(28)29/h1-11H,13H2,(H2,24,27)
InChIKeyJAYIHWCSOVNQGR-UHFFFAOYSA-N
XLogP3.93
TPSA136.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55800242
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
CID 4510777
4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 16796890
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile
CID 43801539
3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
CID 4614449
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
[4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate
CID 16621087
4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 29203852
2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 119212178

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (CID 26288729) is [4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is N#Cc1ccc(-c2ccc(OC(=O)CSc3ccc(C(N)=O)cc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The InChIKey is JAYIHWCSOVNQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5S/c23-12-14-1-3-15(4-2-14)16-5-8-18(9-6-16)30-21(26)13-31-20-10-7-17(22(24)27)11-19(20)25(28)29/h1-11H,13H2,(H2,24,27).
What are the key properties of [4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
[4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate has a molecular weight of 433.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 26288729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).