N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide

C16H15FN2O3S — CID 8743437

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCSCc1ccccc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15FN2O3S/c17-15-7-2-1-4-13(15)11-23-9-8-18-16(20)12-5-3-6-14(10-12)19(21)22/h1-7,10H,8-9,11H2,(H,18,20)
InChIKeyDNIAFUVOTPAYQE-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.40
Rot. Bonds7

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

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide (PubChem CID 8743437) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
PubChem CID8743437
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCSCc1ccccc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15FN2O3S/c17-15-7-2-1-4-13(15)11-23-9-8-18-16(20)12-5-3-6-14(10-12)19(21)22/h1-7,10H,8-9,11H2,(H,18,20)
InChIKeyDNIAFUVOTPAYQE-UHFFFAOYSA-N
XLogP3.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.40
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

3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 51196838
3-(2-amino-2-oxoethoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 134048512
N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 46653254
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 38013339
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-5-nitrofuran-2-carboxamide
CID 51196836
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
4-(carbamoylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 78806424
4-fluoro-N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide
CID 46653260
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 2177989
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 126189821

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide (CID 8743437) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide is O=C(NCCSCc1ccccc1F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
The InChIKey is DNIAFUVOTPAYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c17-15-7-2-1-4-13(15)11-23-9-8-18-16(20)12-5-3-6-14(10-12)19(21)22/h1-7,10H,8-9,11H2,(H,18,20).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide has a molecular weight of 334.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 8743437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).