N-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide

C16H15ClN2O3S — CID 2289101

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O3S/c1-11-2-3-12(10-15(11)19(21)22)16(20)18-8-9-23-14-6-4-13(17)5-7-14/h2-7,10H,8-9H2,1H3,(H,18,20)
InChIKeyBSNRQJGIVRXOPL-UHFFFAOYSA-N
MW350.83 g/mol
LogP4.08
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide

N-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide (PubChem CID 2289101) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide
PubChem CID2289101
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O3S/c1-11-2-3-12(10-15(11)19(21)22)16(20)18-8-9-23-14-6-4-13(17)5-7-14/h2-7,10H,8-9H2,1H3,(H,18,20)
InChIKeyBSNRQJGIVRXOPL-UHFFFAOYSA-N
XLogP4.08
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 54.08
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-nitro-N-{2,2,2-trichloro-1-[(4-chlorophenyl)sulfanyl]ethyl}benzamide
CID 2830271
4-Methyl-N-[2,2,2-trichloro-1-(4-nitro-phenylsulfanyl)-ethyl]-benzamide
CID 3093506
N-(tert-butyl)-3-({[(4-chlorophenyl)thio]acetyl}amino)benzamide
CID 2192292
3-({[(4-chlorophenyl)thio]acetyl}amino)-N-isobutylbenzamide
CID 2194290
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-allyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 2767724
N-[2-(2-Chloro-benzylsulfanyl)-ethyl]-2-methyl-3-nitro-benzamide
CID 3143361
N-{2-[(4-chlorophenyl)thio]ethyl}-2-[(methylsulfonyl)amino]benzamide
CID 2228807
N-[2-(benzylsulfanyl)ethyl]-2-methyl-3-nitrobenzamide
CID 2280657

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide (CID 2289101) is N-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is BSNRQJGIVRXOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-11-2-3-12(10-15(11)19(21)22)16(20)18-8-9-23-14-6-4-13(17)5-7-14/h2-7,10H,8-9H2,1H3,(H,18,20).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 350.83 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 2289101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).