4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide

C16H18FNO3S — CID 113099147

IUPAC4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
SMILESCc1cccc(OCCNS(=O)(=O)c2ccc(F)c(C)c2)c1
InChIInChI=1S/C16H18FNO3S/c1-12-4-3-5-14(10-12)21-9-8-18-22(19,20)15-6-7-16(17)13(2)11-15/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyQSABAWKHGUIKQO-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.80
Rot. Bonds6

About 4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide

4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide (PubChem CID 113099147) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
PubChem CID113099147
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
SMILESCc1cccc(OCCNS(=O)(=O)c2ccc(F)c(C)c2)c1
InChIInChI=1S/C16H18FNO3S/c1-12-4-3-5-14(10-12)21-9-8-18-22(19,20)15-6-7-16(17)13(2)11-15/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyQSABAWKHGUIKQO-UHFFFAOYSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113102526
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113100790
N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide
CID 49237977
4-amino-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 9158032
3-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 81265088
4-tert-butyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099165
4-chloro-N-[2-(3-chlorophenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113099484
3,4-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30366037
N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide
CID 30365901
N-[2-(3-chlorophenoxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 113099468
2-(3-methylphenoxy)ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234461
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 26979981

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide (CID 113099147) is 4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide is Cc1cccc(OCCNS(=O)(=O)c2ccc(F)c(C)c2)c1.
What is the InChIKey of 4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide?
The InChIKey is QSABAWKHGUIKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-12-4-3-5-14(10-12)21-9-8-18-22(19,20)15-6-7-16(17)13(2)11-15/h3-7,10-11,18H,8-9H2,1-2H3.
What are the key properties of 4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide?
4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide has a molecular weight of 323.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 113099147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).