N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide

C17H17ClN2O3S — CID 3143361

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCSCc2ccccc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN2O3S/c1-12-14(6-4-8-16(12)20(22)23)17(21)19-9-10-24-11-13-5-2-3-7-15(13)18/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyNLGDHDRTZVRDNT-UHFFFAOYSA-N
MW364.85 g/mol
LogP4.22
Rot. Bonds7

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 3143361) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide
PubChem CID3143361
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCSCc2ccccc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN2O3S/c1-12-14(6-4-8-16(12)20(22)23)17(21)19-9-10-24-11-13-5-2-3-7-15(13)18/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyNLGDHDRTZVRDNT-UHFFFAOYSA-N
XLogP4.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 54.22
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-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-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

2-chloro-5-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 3706142
N-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-3-nitrobenzamide
CID 790936
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 2914122
2-methyl-3-nitro-N-(3-phenylpropyl)benzamide
CID 2165229
N-[2-(tert-butylsulfanyl)ethyl]-3-nitrobenzamide
CID 2269293
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}-4-methyl-3-nitrobenzamide
CID 2284919
N-{2-[(2,4-dichlorobenzyl)sulfanyl]ethyl}-2-methyl-3-nitrobenzamide
CID 2288188
N-{2-[(4-chlorophenyl)thio]ethyl}-4-methyl-3-nitrobenzamide
CID 2289101
2-chloro-5-nitro-N-(3-phenylpropyl)benzamide
CID 2895710
N-{2-[(2-chlorobenzyl)thio]ethyl}-3-(3-nitrophenyl)acrylamide
CID 5730504

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide (CID 3143361) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCCSCc2ccccc2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is NLGDHDRTZVRDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-12-14(6-4-8-16(12)20(22)23)17(21)19-9-10-24-11-13-5-2-3-7-15(13)18/h2-8H,9-11H2,1H3,(H,19,21).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 364.85 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 3143361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).