2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide

C22H17ClN2O4S — CID 19299488

IUPAC2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H17ClN2O4S/c23-17-9-7-15(8-10-17)11-22(27)24-18-4-2-6-20(13-18)30-14-21(26)16-3-1-5-19(12-16)25(28)29/h1-10,12-13H,11,14H2,(H,24,27)
InChIKeyAPTSLIZDKGLZQC-UHFFFAOYSA-N
MW440.91 g/mol
LogP5.40
Rot. Bonds8

About 2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide

2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 19299488) has the molecular formula C22H17ClN2O4S and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID19299488
Molecular FormulaC22H17ClN2O4S
Molecular Weight440.91 g/mol
Exact Mass440.06
IUPAC Name2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H17ClN2O4S/c23-17-9-7-15(8-10-17)11-22(27)24-18-4-2-6-20(13-18)30-14-21(26)16-3-1-5-19(12-16)25(28)29/h1-10,12-13H,11,14H2,(H,24,27)
InChIKeyAPTSLIZDKGLZQC-UHFFFAOYSA-N
XLogP5.40
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.91
LogP ≤ 55.40
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

N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 19299704
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299398
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19299434
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-(4-chlorophenyl)acetamide
CID 18902448
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
2-(4-chlorophenyl)-N-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 18902486
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299663
2-(4-chlorophenyl)-N-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 18902477

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide (CID 19299488) is 2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide is O=C(Cc1ccc(Cl)cc1)Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is APTSLIZDKGLZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4S/c23-17-9-7-15(8-10-17)11-22(27)24-18-4-2-6-20(13-18)30-14-21(26)16-3-1-5-19(12-16)25(28)29/h1-10,12-13H,11,14H2,(H,24,27).
What are the key properties of 2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide?
2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 440.91 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 19299488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).