2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide

C16H14Cl2N2O3S — CID 46867955

IUPAC2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1cccc([N+](=O)[O-])c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H14Cl2N2O3S/c17-13-5-2-6-14(18)15(13)16(21)19-7-8-24-10-11-3-1-4-12(9-11)20(22)23/h1-6,9H,7-8,10H2,(H,19,21)
InChIKeyRYGPNNDWWSVWKW-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.56
Rot. Bonds7

About 2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide

2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 46867955) has the molecular formula C16H14Cl2N2O3S and a molecular weight of 385.27 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide
PubChem CID46867955
Molecular FormulaC16H14Cl2N2O3S
Molecular Weight385.27 g/mol
Exact Mass384.01
IUPAC Name2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1cccc([N+](=O)[O-])c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H14Cl2N2O3S/c17-13-5-2-6-14(18)15(13)16(21)19-7-8-24-10-11-3-1-4-12(9-11)20(22)23/h1-6,9H,7-8,10H2,(H,19,21)
InChIKeyRYGPNNDWWSVWKW-UHFFFAOYSA-N
XLogP4.56
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.56
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-5-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 3706142
2-chloro-N-cyclohexyl-5-nitrobenzamide
CID 711421
2-chloro-N-(2-chlorobenzyl)-5-nitrobenzamide
CID 881002
2-chloro-N-(4-chlorobenzyl)-5-nitrobenzamide
CID 881163
N-{2-[(2,4-dichlorobenzyl)thio]ethyl}-4-methyl-3-nitrobenzamide
CID 2284919
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
2-(2-Chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine
CID 2880577
2-chloro-5-nitro-N-(3-phenylpropyl)benzamide
CID 2895710
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide
CID 3143361
N-{2-[(2-chlorobenzyl)thio]ethyl}-3-(3-nitrophenyl)acrylamide
CID 5730504
2-chloro-4-nitro-N-(3-phenylpropyl)benzamide
CID 2282461

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide (CID 46867955) is 2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide is O=C(NCCSCc1cccc([N+](=O)[O-])c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is RYGPNNDWWSVWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3S/c17-13-5-2-6-14(18)15(13)16(21)19-7-8-24-10-11-3-1-4-12(9-11)20(22)23/h1-6,9H,7-8,10H2,(H,19,21).
What are the key properties of 2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide?
2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 385.27 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 46867955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).