3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide

C21H19ClFNO3S — CID 46023259

IUPAC3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
SMILESCOc1cccc(CN(c2cccc(F)c2)S(=O)(=O)c2cccc(Cl)c2C)c1
InChIInChI=1S/C21H19ClFNO3S/c1-15-20(22)10-5-11-21(15)28(25,26)24(18-8-4-7-17(23)13-18)14-16-6-3-9-19(12-16)27-2/h3-13H,14H2,1-2H3
InChIKeyZQSVFQLHCRARCB-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.19
Rot. Bonds6

About 3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide

3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide (PubChem CID 46023259) has the molecular formula C21H19ClFNO3S and a molecular weight of 419.91 g/mol. Its IUPAC name is 3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
PubChem CID46023259
Molecular FormulaC21H19ClFNO3S
Molecular Weight419.91 g/mol
Exact Mass419.08
IUPAC Name3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
SMILESCOc1cccc(CN(c2cccc(F)c2)S(=O)(=O)c2cccc(Cl)c2C)c1
InChIInChI=1S/C21H19ClFNO3S/c1-15-20(22)10-5-11-21(15)28(25,26)24(18-8-4-7-17(23)13-18)14-16-6-3-9-19(12-16)27-2/h3-13H,14H2,1-2H3
InChIKeyZQSVFQLHCRARCB-UHFFFAOYSA-N
XLogP5.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide
CID 46022927
N-[(3-fluorophenyl)methyl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 46022383
3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46023293
N-(3-fluorophenyl)-3-methoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 42841886
2-chloro-N-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360581
3-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46023299
N-[(3,5-dimethoxyphenyl)methyl]-3-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46022969
2-fluoro-N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 42841727
N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 46023288
N-[(3,5-dimethoxyphenyl)methyl]-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 46021868
N-(3-fluoro-4-methylphenyl)-N-[(3-fluorophenyl)methyl]-3-methoxybenzenesulfonamide
CID 46022930
4-fluoro-N-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 42841605

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide (CID 46023259) is 3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide is COc1cccc(CN(c2cccc(F)c2)S(=O)(=O)c2cccc(Cl)c2C)c1.
What is the InChIKey of 3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is ZQSVFQLHCRARCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO3S/c1-15-20(22)10-5-11-21(15)28(25,26)24(18-8-4-7-17(23)13-18)14-16-6-3-9-19(12-16)27-2/h3-13H,14H2,1-2H3.
What are the key properties of 3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide?
3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 419.91 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 46023259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).