N-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide

C28H25F2NO3S — CID 58531513

IUPACN-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc(CO)cc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C28H25F2NO3S/c1-20-2-12-28(13-3-20)35(33,34)31(17-21-4-8-26(29)9-5-21)18-22-14-23(19-32)16-25(15-22)24-6-10-27(30)11-7-24/h2-16,32H,17-19H2,1H3
InChIKeyJJZVMHVYKRQAFM-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.82
Rot. Bonds8

About N-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide

N-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 58531513) has the molecular formula C28H25F2NO3S and a molecular weight of 493.58 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID58531513
Molecular FormulaC28H25F2NO3S
Molecular Weight493.58 g/mol
Exact Mass493.15
IUPAC NameN-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc(CO)cc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C28H25F2NO3S/c1-20-2-12-28(13-3-20)35(33,34)31(17-21-4-8-26(29)9-5-21)18-22-14-23(19-32)16-25(15-22)24-6-10-27(30)11-7-24/h2-16,32H,17-19H2,1H3
InChIKeyJJZVMHVYKRQAFM-UHFFFAOYSA-N
XLogP5.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide (CID 58531513) is N-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc(CO)cc(-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of N-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is JJZVMHVYKRQAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO3S/c1-20-2-12-28(13-3-20)35(33,34)31(17-21-4-8-26(29)9-5-21)18-22-14-23(19-32)16-25(15-22)24-6-10-27(30)11-7-24/h2-16,32H,17-19H2,1H3.
What are the key properties of N-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
N-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 493.58 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 58531513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).