N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide

C15H15FN2O5S — CID 18097036

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C15H15FN2O5S/c1-10(11-3-8-15(23-2)14(16)9-11)17-24(21,22)13-6-4-12(5-7-13)18(19)20/h3-10,17H,1-2H3
InChIKeyGKJDQXJLXXGMQV-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.78
Rot. Bonds6

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 18097036) has the molecular formula C15H15FN2O5S and a molecular weight of 354.36 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
PubChem CID18097036
Molecular FormulaC15H15FN2O5S
Molecular Weight354.36 g/mol
Exact Mass354.07
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C15H15FN2O5S/c1-10(11-3-8-15(23-2)14(16)9-11)17-24(21,22)13-6-4-12(5-7-13)18(19)20/h3-10,17H,1-2H3
InChIKeyGKJDQXJLXXGMQV-UHFFFAOYSA-N
XLogP2.78
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 18097055
4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide
CID 46633618
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 46778206
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide
CID 47084855
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18097068
3,5-dichloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 26012217
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 35314287
2,4-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 18097044
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]methanesulfonamide
CID 47013228
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 38255503
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 112799254

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide (CID 18097036) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide is COc1ccc(C(C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is GKJDQXJLXXGMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O5S/c1-10(11-3-8-15(23-2)14(16)9-11)17-24(21,22)13-6-4-12(5-7-13)18(19)20/h3-10,17H,1-2H3.
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 354.36 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 18097036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).