4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide

C22H21F2NO3S — CID 42842037

IUPAC4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide
SMILESCOc1cccc(N(C(C)c2ccccc2F)S(=O)(=O)c2ccc(F)cc2C)c1
InChIInChI=1S/C22H21F2NO3S/c1-15-13-17(23)11-12-22(15)29(26,27)25(18-7-6-8-19(14-18)28-3)16(2)20-9-4-5-10-21(20)24/h4-14,16H,1-3H3
InChIKeyQJXJMMYYMWPCSL-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.24
Rot. Bonds6

About 4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide

4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide (PubChem CID 42842037) has the molecular formula C22H21F2NO3S and a molecular weight of 417.48 g/mol. Its IUPAC name is 4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide
PubChem CID42842037
Molecular FormulaC22H21F2NO3S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide
SMILESCOc1cccc(N(C(C)c2ccccc2F)S(=O)(=O)c2ccc(F)cc2C)c1
InChIInChI=1S/C22H21F2NO3S/c1-15-13-17(23)11-12-22(15)29(26,27)25(18-7-6-8-19(14-18)28-3)16(2)20-9-4-5-10-21(20)24/h4-14,16H,1-3H3
InChIKeyQJXJMMYYMWPCSL-UHFFFAOYSA-N
XLogP5.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 93147752
N-(4-fluorophenyl)-N-[1-(2-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 46023211
2-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-(3-methylphenyl)benzenesulfonamide
CID 93147507
N-(3-fluorophenyl)-4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 93207337
N-(3-methoxyphenyl)-4-methyl-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 46021631
4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 42841650
N-(3-fluorophenyl)-4-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 46022772
3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 42842026
N-[1-(2-fluorophenyl)ethyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 67283394
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 93179197
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 46014813
N-[1-(2-fluorophenyl)ethyl]-N-(3-methylphenyl)benzenesulfonamide
CID 42841653

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide (CID 42842037) is 4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide is COc1cccc(N(C(C)c2ccccc2F)S(=O)(=O)c2ccc(F)cc2C)c1.
What is the InChIKey of 4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide?
The InChIKey is QJXJMMYYMWPCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3S/c1-15-13-17(23)11-12-22(15)29(26,27)25(18-7-6-8-19(14-18)28-3)16(2)20-9-4-5-10-21(20)24/h4-14,16H,1-3H3.
What are the key properties of 4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide?
4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide has a molecular weight of 417.48 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 42842037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).