N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide

C21H19FN4O3S — CID 164599787

IUPACN-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)nnn2-c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1F
InChIInChI=1S/C21H19FN4O3S/c1-14-3-7-17(8-4-14)30(27,28)23-13-15-5-9-20(18(22)11-15)26-21-10-6-16(29-2)12-19(21)24-25-26/h3-12,23H,13H2,1-2H3
InChIKeyXTHYNVJQCJNYBM-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.36
Rot. Bonds6

About N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide

N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 164599787) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide
PubChem CID164599787
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC NameN-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)nnn2-c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1F
InChIInChI=1S/C21H19FN4O3S/c1-14-3-7-17(8-4-14)30(27,28)23-13-15-5-9-20(18(22)11-15)26-21-10-6-16(29-2)12-19(21)24-25-26/h3-12,23H,13H2,1-2H3
InChIKeyXTHYNVJQCJNYBM-UHFFFAOYSA-N
XLogP3.36
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(fluoromethoxy)-1-[2-fluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole
CID 171422806
1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole
CID 169099443
1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole
CID 164599747
3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid
CID 169099382
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methylbenzenesulfonamide
CID 47958616
6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole
CID 169099455
N-[4-(5-methoxybenzotriazol-1-yl)phenyl]sulfonylformamide
CID 175462571
N-[(4-ethoxy-3-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 110782021
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 3770733
N-[(3,4-dichlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 897393
N-[(4-methoxy-3-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 110779808
methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate
CID 66837875

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide (CID 164599787) is N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide is COc1ccc2c(c1)nnn2-c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1F.
What is the InChIKey of N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is XTHYNVJQCJNYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-14-3-7-17(8-4-14)30(27,28)23-13-15-5-9-20(18(22)11-15)26-21-10-6-16(29-2)12-19(21)24-25-26/h3-12,23H,13H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide?
N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 426.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 164599787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).