N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide

C17H16Cl2N2O3S — CID 2284919

IUPACN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16Cl2N2O3S/c1-11-2-3-12(8-16(11)21(23)24)17(22)20-6-7-25-10-13-4-5-14(18)9-15(13)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)
InChIKeyMXNBOHHTKJUKCS-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.87
Rot. Bonds7

About N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide (PubChem CID 2284919) has the molecular formula C17H16Cl2N2O3S and a molecular weight of 399.30 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide
PubChem CID2284919
Molecular FormulaC17H16Cl2N2O3S
Molecular Weight399.30 g/mol
Exact Mass398.03
IUPAC NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16Cl2N2O3S/c1-11-2-3-12(8-16(11)21(23)24)17(22)20-6-7-25-10-13-4-5-14(18)9-15(13)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)
InChIKeyMXNBOHHTKJUKCS-UHFFFAOYSA-N
XLogP4.87
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4-chlorobenzyl)-5-nitrobenzamide
CID 881163
N-(2,4-dichlorobenzyl)-2-(2-nitrophenyl)acetamide
CID 951614
N-[2-(benzylthio)ethyl]-4-methyl-3-nitrobenzamide
CID 2283168
N-[2-(tert-butylthio)ethyl]-4-methyl-3-nitrobenzamide
CID 2283818
N-{2-[(2,4-dichlorobenzyl)thio]ethyl}-2-methyl-3-nitrobenzamide
CID 2288188
N-{2-[(4-chlorophenyl)thio]ethyl}-4-methyl-3-nitrobenzamide
CID 2289101
4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 2376687
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide
CID 3143361
N-{2-[(2-chlorobenzyl)thio]ethyl}-3-(3-nitrophenyl)acrylamide
CID 5730504
3-[(2,4-dichlorophenyl)methylamino]-N-hydroxy-4-methylbenzamide
CID 137643043
N-[2-(benzylsulfanyl)ethyl]-2-methyl-3-nitrobenzamide
CID 2280657
N-[2-(3-chlorophenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 898721

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide (CID 2284919) is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is MXNBOHHTKJUKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S/c1-11-2-3-12(8-16(11)21(23)24)17(22)20-6-7-25-10-13-4-5-14(18)9-15(13)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,22).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide?
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 399.30 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 2284919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).