4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide

C23H20ClN3O4S — CID 134039139

IUPAC4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide
SMILESCN(C)C(=O)c1ccc(CNC(=O)c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H20ClN3O4S/c1-26(2)23(29)16-5-3-15(4-6-16)14-25-22(28)17-7-12-21(20(13-17)27(30)31)32-19-10-8-18(24)9-11-19/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyXSYMHNYXDNYXIB-UHFFFAOYSA-N
MW469.95 g/mol
LogP5.03
Rot. Bonds7

About 4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide

4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide (PubChem CID 134039139) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide
PubChem CID134039139
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide
SMILESCN(C)C(=O)c1ccc(CNC(=O)c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H20ClN3O4S/c1-26(2)23(29)16-5-3-15(4-6-16)14-25-22(28)17-7-12-21(20(13-17)27(30)31)32-19-10-8-18(24)9-11-19/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyXSYMHNYXDNYXIB-UHFFFAOYSA-N
XLogP5.03
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.95
LogP ≤ 55.03
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-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355
4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
CID 9165629
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
4-(4-fluorophenyl)sulfanyl-N',N'-dimethyl-3-nitrobenzohydrazide
CID 9164013
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26722166
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate
CID 42970824
N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide
CID 139441213
N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide
CID 2452602
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine
CID 170878239
4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide
CID 24509020

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide (CID 134039139) is 4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide is CN(C)C(=O)c1ccc(CNC(=O)c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide?
The InChIKey is XSYMHNYXDNYXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c1-26(2)23(29)16-5-3-15(4-6-16)14-25-22(28)17-7-12-21(20(13-17)27(30)31)32-19-10-8-18(24)9-11-19/h3-13H,14H2,1-2H3,(H,25,28).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide?
4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide has a molecular weight of 469.95 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 134039139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).