N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide

C22H24FN3O6S — CID 162667090

IUPACN-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cnc(OC)nc2OC)c1
InChIInChI=1S/C22H24FN3O6S/c1-29-18-9-10-19(30-2)20(11-18)33(27,28)26(13-15-5-7-17(23)8-6-15)14-16-12-24-22(32-4)25-21(16)31-3/h5-12H,13-14H2,1-4H3
InChIKeyDSOVBOGFASWOSJ-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.04
Rot. Bonds10

About N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide

N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 162667090) has the molecular formula C22H24FN3O6S and a molecular weight of 477.51 g/mol. Its IUPAC name is N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID162667090
Molecular FormulaC22H24FN3O6S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC NameN-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cnc(OC)nc2OC)c1
InChIInChI=1S/C22H24FN3O6S/c1-29-18-9-10-19(30-2)20(11-18)33(27,28)26(13-15-5-7-17(23)8-6-15)14-16-12-24-22(32-4)25-21(16)31-3/h5-12H,13-14H2,1-4H3
InChIKeyDSOVBOGFASWOSJ-UHFFFAOYSA-N
XLogP3.04
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide (CID 162667090) is N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cnc(OC)nc2OC)c1.
What is the InChIKey of N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is DSOVBOGFASWOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O6S/c1-29-18-9-10-19(30-2)20(11-18)33(27,28)26(13-15-5-7-17(23)8-6-15)14-16-12-24-22(32-4)25-21(16)31-3/h5-12H,13-14H2,1-4H3.
What are the key properties of N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide?
N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 477.51 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 162667090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).