N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide

C16H17FN2O4S2 — CID 38013339

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)NCCSCc2ccccc2F)c1
InChIInChI=1S/C16H17FN2O4S2/c17-16-7-2-1-5-14(16)11-24-9-8-18-25(22,23)12-13-4-3-6-15(10-13)19(20)21/h1-7,10,18H,8-9,11-12H2
InChIKeyFJAXLVRBEHUQOF-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.09
Rot. Bonds9

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide (PubChem CID 38013339) has the molecular formula C16H17FN2O4S2 and a molecular weight of 384.45 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide
PubChem CID38013339
Molecular FormulaC16H17FN2O4S2
Molecular Weight384.45 g/mol
Exact Mass384.06
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)NCCSCc2ccccc2F)c1
InChIInChI=1S/C16H17FN2O4S2/c17-16-7-2-1-5-14(16)11-24-9-8-18-25(22,23)12-13-4-3-6-15(10-13)19(20)21/h1-7,10,18H,8-9,11-12H2
InChIKeyFJAXLVRBEHUQOF-UHFFFAOYSA-N
XLogP3.09
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 8743437
N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 76850007
N-[3-(2-methoxyphenyl)propyl]-1-(3-nitrophenyl)methanesulfonamide
CID 99955697
1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 75437668
N-[(2,4-dichlorophenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 46770850
N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide
CID 92680389
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
1-(3-nitrophenyl)-N-(2-phenylpropyl)methanesulfonamide
CID 133235825
N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide
CID 75431498
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-5-nitrofuran-2-carboxamide
CID 51196836
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92673912

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide (CID 38013339) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide is O=[N+]([O-])c1cccc(CS(=O)(=O)NCCSCc2ccccc2F)c1.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide?
The InChIKey is FJAXLVRBEHUQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S2/c17-16-7-2-1-5-14(16)11-24-9-8-18-25(22,23)12-13-4-3-6-15(10-13)19(20)21/h1-7,10,18H,8-9,11-12H2.
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide has a molecular weight of 384.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 38013339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).