N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide

C16H15FN2O3S — CID 27795562

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)N(C)Cc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O3S/c1-18(10-11-3-6-13(17)7-4-11)16(20)12-5-8-15(23-2)14(9-12)19(21)22/h3-9H,10H2,1-2H3
InChIKeyHTAYVQCOUJOHKF-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.73
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 27795562) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
PubChem CID27795562
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)N(C)Cc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O3S/c1-18(10-11-3-6-13(17)7-4-11)16(20)12-5-8-15(23-2)14(9-12)19(21)22/h3-9H,10H2,1-2H3
InChIKeyHTAYVQCOUJOHKF-UHFFFAOYSA-N
XLogP3.73
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
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-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 78770425
2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
CID 43239789
N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510480
N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 18115430
N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide
CID 112837362
N-methoxy-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 18129571
N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
CID 60655312
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26722166
4-fluoro-N-[(4-fluorophenyl)methyl]-N,3-dimethylbenzamide
CID 63213175
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678500
4-fluoro-N-(furan-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 61216287
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide (CID 27795562) is N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)N(C)Cc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is HTAYVQCOUJOHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-18(10-11-3-6-13(17)7-4-11)16(20)12-5-8-15(23-2)14(9-12)19(21)22/h3-9H,10H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide?
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 334.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 27795562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).