N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

C21H14Cl2N2O4S — CID 23095508

IUPACN-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2N2O4S/c22-18-9-4-13(11-19(18)23)20(26)12-30-17-7-5-15(6-8-17)24-21(27)14-2-1-3-16(10-14)25(28)29/h1-11H,12H2,(H,24,27)
InChIKeyNETVPRHJHVCTMY-UHFFFAOYSA-N
MW461.33 g/mol
LogP6.13
Rot. Bonds7

About N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 23095508) has the molecular formula C21H14Cl2N2O4S and a molecular weight of 461.33 g/mol. Its IUPAC name is N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID23095508
Molecular FormulaC21H14Cl2N2O4S
Molecular Weight461.33 g/mol
Exact Mass460.01
IUPAC NameN-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2N2O4S/c22-18-9-4-13(11-19(18)23)20(26)12-30-17-7-5-15(6-8-17)24-21(27)14-2-1-3-16(10-14)25(28)29/h1-11H,12H2,(H,24,27)
InChIKeyNETVPRHJHVCTMY-UHFFFAOYSA-N
XLogP6.13
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.33
LogP ≤ 56.13
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-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22775598
N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299663
N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23097917
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 22779188
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22779833
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299398
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23096856
N-(4-chloro-3-hydroxyphenyl)-3-nitrobenzamide
CID 64786524
2,4-dichloro-N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 23098450
2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096290

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (CID 23095508) is N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is NETVPRHJHVCTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4S/c22-18-9-4-13(11-19(18)23)20(26)12-30-17-7-5-15(6-8-17)24-21(27)14-2-1-3-16(10-14)25(28)29/h1-11H,12H2,(H,24,27).
What are the key properties of N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 461.33 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 23095508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).