N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide

C16H14ClFN2O3S — CID 55773702

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide
SMILESCc1c(F)cc(C(=O)NCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClFN2O3S/c1-10-14(18)8-11(9-15(10)20(22)23)16(21)19-6-7-24-13-4-2-12(17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H,19,21)
InChIKeyLKJSLVTWRQAYHB-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.22
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide

N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide (PubChem CID 55773702) has the molecular formula C16H14ClFN2O3S and a molecular weight of 368.82 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide
PubChem CID55773702
Molecular FormulaC16H14ClFN2O3S
Molecular Weight368.82 g/mol
Exact Mass368.04
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide
SMILESCc1c(F)cc(C(=O)NCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClFN2O3S/c1-10-14(18)8-11(9-15(10)20(22)23)16(21)19-6-7-24-13-4-2-12(17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H,19,21)
InChIKeyLKJSLVTWRQAYHB-UHFFFAOYSA-N
XLogP4.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
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'}

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Related Compounds

methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate
CID 9258815
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803074
3-amino-5-fluoro-4-methyl-N-(2-phenylsulfanylethyl)benzamide
CID 61117318
4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24575004
N-(3-chloro-2-methylphenyl)-3-fluoro-4-methyl-5-nitrobenzamide
CID 55772117
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-nitrophenyl)acetamide
CID 9258857
5-bromo-N-[2-(4-chlorophenyl)sulfanylethyl]pyridine-3-carboxamide
CID 27883856
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821890
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide
CID 27884058
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2-methoxyethoxy)acetamide
CID 78808707

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide (CID 55773702) is N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide is Cc1c(F)cc(C(=O)NCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The InChIKey is LKJSLVTWRQAYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O3S/c1-10-14(18)8-11(9-15(10)20(22)23)16(21)19-6-7-24-13-4-2-12(17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H,19,21).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide has a molecular weight of 368.82 g/mol, XLogP of 4.22, 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]-3-fluoro-4-methyl-5-nitrobenzamide is sourced from PubChem (CID 55773702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).