N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide

C16H14Cl2N2O3S — CID 2177677

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14Cl2N2O3S/c17-14-2-1-3-15(18)13(14)10-24-9-8-19-16(21)11-4-6-12(7-5-11)20(22)23/h1-7H,8-10H2,(H,19,21)
InChIKeyWCVKPNWPABYJGC-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.56
Rot. Bonds7

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide (PubChem CID 2177677) has the molecular formula C16H14Cl2N2O3S and a molecular weight of 385.27 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
PubChem CID2177677
Molecular FormulaC16H14Cl2N2O3S
Molecular Weight385.27 g/mol
Exact Mass384.01
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14Cl2N2O3S/c17-14-2-1-3-15(18)13(14)10-24-9-8-19-16(21)11-4-6-12(7-5-11)20(22)23/h1-7H,8-10H2,(H,19,21)
InChIKeyWCVKPNWPABYJGC-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'}

Analyze N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 2177989
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2176230
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 126189821
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2742022
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 5122164
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 17312899
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
CID 23358530
CID 23358530
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126415670

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide (CID 2177677) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide is O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide?
The InChIKey is WCVKPNWPABYJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3S/c17-14-2-1-3-15(18)13(14)10-24-9-8-19-16(21)11-4-6-12(7-5-11)20(22)23/h1-7H,8-10H2,(H,19,21).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide 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 N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 2177677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).