2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide

C25H28BrNO6S — CID 44601998

IUPAC2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide
SMILESCOc1ccc(CN(CC(O)COCc2ccccc2)S(=O)(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C25H28BrNO6S/c1-31-23-13-12-20(14-24(23)32-2)15-27(34(29,30)25-11-7-6-10-22(25)26)16-21(28)18-33-17-19-8-4-3-5-9-19/h3-14,21,28H,15-18H2,1-2H3
InChIKeyRNFPXCDLEUJNST-UHFFFAOYSA-N
MW550.47 g/mol
LogP4.23
Rot. Bonds12

About 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide

2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide (PubChem CID 44601998) has the molecular formula C25H28BrNO6S and a molecular weight of 550.47 g/mol. Its IUPAC name is 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide
PubChem CID44601998
Molecular FormulaC25H28BrNO6S
Molecular Weight550.47 g/mol
Exact Mass549.08
IUPAC Name2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide
SMILESCOc1ccc(CN(CC(O)COCc2ccccc2)S(=O)(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C25H28BrNO6S/c1-31-23-13-12-20(14-24(23)32-2)15-27(34(29,30)25-11-7-6-10-22(25)26)16-21(28)18-33-17-19-8-4-3-5-9-19/h3-14,21,28H,15-18H2,1-2H3
InChIKeyRNFPXCDLEUJNST-UHFFFAOYSA-N
XLogP4.23
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide (CID 44601998) is 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide is COc1ccc(CN(CC(O)COCc2ccccc2)S(=O)(=O)c2ccccc2Br)cc1OC.
What is the InChIKey of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide?
The InChIKey is RNFPXCDLEUJNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrNO6S/c1-31-23-13-12-20(14-24(23)32-2)15-27(34(29,30)25-11-7-6-10-22(25)26)16-21(28)18-33-17-19-8-4-3-5-9-19/h3-14,21,28H,15-18H2,1-2H3.
What are the key properties of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide?
2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide has a molecular weight of 550.47 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide is sourced from PubChem (CID 44601998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).