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

C18H18N2O4S — CID 19299434

IUPACN-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N2O4S/c1-2-5-18(22)19-14-7-4-9-16(11-14)25-12-17(21)13-6-3-8-15(10-13)20(23)24/h3-4,6-11H,2,5,12H2,1H3,(H,19,22)
InChIKeyGUSYADLVUFSSHC-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.31
Rot. Bonds8

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

N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide (PubChem CID 19299434) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
PubChem CID19299434
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N2O4S/c1-2-5-18(22)19-14-7-4-9-16(11-14)25-12-17(21)13-6-3-8-15(10-13)20(23)24/h3-4,6-11H,2,5,12H2,1H3,(H,19,22)
InChIKeyGUSYADLVUFSSHC-UHFFFAOYSA-N
XLogP4.31
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.31
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]acetamide
CID 19299398
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 19299704
2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299488
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19299435
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19299647
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-[3-(2-amino-2-oxoethyl)sulfanylphenyl]butanamide
CID 19318390
methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate
CID 19318417
3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide
CID 19299652

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide?
The IUPAC name of N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide (CID 19299434) is N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide is CCCC(=O)Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide?
The InChIKey is GUSYADLVUFSSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-2-5-18(22)19-14-7-4-9-16(11-14)25-12-17(21)13-6-3-8-15(10-13)20(23)24/h3-4,6-11H,2,5,12H2,1H3,(H,19,22).
What are the key properties of N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide?
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide has a molecular weight of 358.42 g/mol, XLogP of 4.31, 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]butanamide is sourced from PubChem (CID 19299434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).