2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide

C21H21FN2O4S2 — CID 60532585

IUPAC2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cc(C)ccc3F)c2)c1
InChIInChI=1S/C21H21FN2O4S2/c1-14-5-4-6-17(11-14)23-29(25,26)18-9-8-16(3)20(13-18)24-30(27,28)21-12-15(2)7-10-19(21)22/h4-13,23-24H,1-3H3
InChIKeyVQOFZDGCLUCHMV-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.35
Rot. Bonds6

About 2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide

2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide (PubChem CID 60532585) has the molecular formula C21H21FN2O4S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
PubChem CID60532585
Molecular FormulaC21H21FN2O4S2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC Name2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cc(C)ccc3F)c2)c1
InChIInChI=1S/C21H21FN2O4S2/c1-14-5-4-6-17(11-14)23-29(25,26)18-9-8-16(3)20(13-18)24-30(27,28)21-12-15(2)7-10-19(21)22/h4-13,23-24H,1-3H3
InChIKeyVQOFZDGCLUCHMV-UHFFFAOYSA-N
XLogP4.35
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-acetylphenyl)sulfonylamino]-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 26950297
N-(3-aminophenyl)-2-fluoro-5-methylbenzenesulfonamide
CID 43602694
N-(2,5-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104321
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2,4-dimethylbenzenesulfonamide
CID 25391427
3-[(5-chloro-2-methylphenyl)sulfonylamino]-N-(2,4-dimethylphenyl)-4-methylbenzenesulfonamide
CID 55603621
3-fluoro-4-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 19109258
N-(3-bromo-4-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 115663206
N-(4-ethylsulfonylphenyl)-2-fluoro-5-methylbenzenesulfonamide
CID 60531678
3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 174300934
N-(5-bromo-2-methylphenyl)-3,4-difluorobenzenesulfonamide
CID 43806698
N-(3,4-difluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 22773464

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide (CID 60532585) is 2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide is Cc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cc(C)ccc3F)c2)c1.
What is the InChIKey of 2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
The InChIKey is VQOFZDGCLUCHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S2/c1-14-5-4-6-17(11-14)23-29(25,26)18-9-8-16(3)20(13-18)24-30(27,28)21-12-15(2)7-10-19(21)22/h4-13,23-24H,1-3H3.
What are the key properties of 2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide has a molecular weight of 448.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 60532585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).