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

C21H14Cl2N2O4S — CID 19299663

IUPACN-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2N2O4S/c22-18-9-6-14(10-19(18)23)20(26)12-30-17-3-1-2-15(11-17)24-21(27)13-4-7-16(8-5-13)25(28)29/h1-11H,12H2,(H,24,27)
InChIKeyQWNWUPYYCXBBRF-UHFFFAOYSA-N
MW461.33 g/mol
LogP6.13
Rot. Bonds7

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

N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 19299663) has the molecular formula C21H14Cl2N2O4S and a molecular weight of 461.33 g/mol. Its IUPAC name is N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID19299663
Molecular FormulaC21H14Cl2N2O4S
Molecular Weight461.33 g/mol
Exact Mass460.01
IUPAC NameN-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2N2O4S/c22-18-9-6-14(10-19(18)23)20(26)12-30-17-3-1-2-15(11-17)24-21(27)13-4-7-16(8-5-13)25(28)29/h1-11H,12H2,(H,24,27)
InChIKeyQWNWUPYYCXBBRF-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-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23095508
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 19318403
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-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905380
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299398
4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18894810
N-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905266
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
CID 18905384
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18900085

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (CID 19299663) is N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is O=C(CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is QWNWUPYYCXBBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4S/c22-18-9-6-14(10-19(18)23)20(26)12-30-17-3-1-2-15(11-17)24-21(27)13-4-7-16(8-5-13)25(28)29/h1-11H,12H2,(H,24,27).
What are the key properties of N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-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-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 19299663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).