N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide

C18H19FN2O3S — CID 1488792

IUPACN-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide
SMILESCC(C)(CNC(=O)c1cccc([N+](=O)[O-])c1)SCc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3S/c1-18(2,25-11-13-6-8-15(19)9-7-13)12-20-17(22)14-4-3-5-16(10-14)21(23)24/h3-10H,11-12H2,1-2H3,(H,20,22)
InChIKeyGKXZLWHXYHTMIX-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.18
Rot. Bonds7

About N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide

N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide (PubChem CID 1488792) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide
PubChem CID1488792
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC NameN-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide
SMILESCC(C)(CNC(=O)c1cccc([N+](=O)[O-])c1)SCc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3S/c1-18(2,25-11-13-6-8-15(19)9-7-13)12-20-17(22)14-4-3-5-16(10-14)21(23)24/h3-10H,11-12H2,1-2H3,(H,20,22)
InChIKeyGKXZLWHXYHTMIX-UHFFFAOYSA-N
XLogP4.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
3-Nitro-N-[(1r)-1-Phenylethyl]-5-(Trifluoromethyl)benzamide
CID 57339440
N-(cyclohexylmethyl)-3-nitrobenzamide
CID 2989425
3-nitro-N-(4-phenylbutyl)benzamide
CID 3106540
N-benzyl-3-nitrobenzamide
CID 347075
3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 2452549
N-ethyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 2540090
N-[1-(3-nitrobenzoyl)piperidin-4-yl]benzamide
CID 2729510
3,5-dinitro-N-(4-phenylbutyl)benzamide
CID 2755820
3-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24818355
N-[2-(1-cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide
CID 790936
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 2914122

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide (CID 1488792) is N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide is CC(C)(CNC(=O)c1cccc([N+](=O)[O-])c1)SCc1ccc(F)cc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide?
The InChIKey is GKXZLWHXYHTMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-18(2,25-11-13-6-8-15(19)9-7-13)12-20-17(22)14-4-3-5-16(10-14)21(23)24/h3-10H,11-12H2,1-2H3,(H,20,22).
What are the key properties of N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide?
N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide has a molecular weight of 362.43 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-nitrobenzamide is sourced from PubChem (CID 1488792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).