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

C16H14N2O4S — CID 19299398

IUPACN-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14N2O4S/c1-11(19)17-13-5-3-7-15(9-13)23-10-16(20)12-4-2-6-14(8-12)18(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyJBKRRGJVDSTPBI-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.53
Rot. Bonds6

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

N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 19299398) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID19299398
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC NameN-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14N2O4S/c1-11(19)17-13-5-3-7-15(9-13)23-10-16(20)12-4-2-6-14(8-12)18(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyJBKRRGJVDSTPBI-UHFFFAOYSA-N
XLogP3.53
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.53
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]butanamide
CID 19299434
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 19299704
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299488
N-(3-phenacylsulfanylphenyl)acetamide
CID 19299397
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19299647
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide
CID 19299652
N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299663
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299396
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide (CID 19299398) is N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide is CC(=O)Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is JBKRRGJVDSTPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-11(19)17-13-5-3-7-15(9-13)23-10-16(20)12-4-2-6-14(8-12)18(21)22/h2-9H,10H2,1H3,(H,17,19).
What are the key properties of N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide?
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 330.37 g/mol, XLogP of 3.53, 6 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]acetamide is sourced from PubChem (CID 19299398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).