N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide

C17H18N2O3S — CID 27861111

IUPACN-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCSCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O3S/c1-13-11-15(7-8-16(13)19(21)22)17(20)18-9-10-23-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyVPBVIADLSFRFPV-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.57
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide

N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide (PubChem CID 27861111) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
PubChem CID27861111
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCSCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O3S/c1-13-11-15(7-8-16(13)19(21)22)17(20)18-9-10-23-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyVPBVIADLSFRFPV-UHFFFAOYSA-N
XLogP3.57
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.57
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

4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 27882704
N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide
CID 4016425
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
CID 126175616
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide
CID 103861972
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 126189821
3-methyl-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 1346453

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide (CID 27861111) is N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCCSCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide?
The InChIKey is VPBVIADLSFRFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-13-11-15(7-8-16(13)19(21)22)17(20)18-9-10-23-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,18,20).
What are the key properties of N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide?
N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide has a molecular weight of 330.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 27861111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).