N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide

C22H18N2O4S — CID 19299704

IUPACN-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18N2O4S/c25-21(17-8-4-10-19(13-17)24(27)28)15-29-20-11-5-9-18(14-20)23-22(26)12-16-6-2-1-3-7-16/h1-11,13-14H,12,15H2,(H,23,26)
InChIKeyJRZPWCASEMJTAD-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.75
Rot. Bonds8

About N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide

N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide (PubChem CID 19299704) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
PubChem CID19299704
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC NameN-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18N2O4S/c25-21(17-8-4-10-19(13-17)24(27)28)15-29-20-11-5-9-18(14-20)23-22(26)12-16-6-2-1-3-7-16/h1-11,13-14H,12,15H2,(H,23,26)
InChIKeyJRZPWCASEMJTAD-UHFFFAOYSA-N
XLogP4.75
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299488
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299398
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19299434
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
N-[(Z)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301685
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301433
3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide
CID 19299652
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19299647

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide?
The IUPAC name of N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide (CID 19299704) is N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide.
What is the SMILES notation for N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide?
The canonical SMILES for N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide?
The InChIKey is JRZPWCASEMJTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c25-21(17-8-4-10-19(13-17)24(27)28)15-29-20-11-5-9-18(14-20)23-22(26)12-16-6-2-1-3-7-16/h1-11,13-14H,12,15H2,(H,23,26).
What are the key properties of N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide?
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide has a molecular weight of 406.46 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide is sourced from PubChem (CID 19299704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).