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

C24H26BrNO5S — CID 44602012

IUPAC2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(CC(O)COCc2ccccc2)S(=O)(=O)c2ccccc2Br)cc1
InChIInChI=1S/C24H26BrNO5S/c1-30-22-13-11-19(12-14-22)15-26(32(28,29)24-10-6-5-9-23(24)25)16-21(27)18-31-17-20-7-3-2-4-8-20/h2-14,21,27H,15-18H2,1H3
InChIKeyHSJJRORRTSJIST-UHFFFAOYSA-N
MW520.45 g/mol
LogP4.23
Rot. Bonds11

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

2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 44602012) has the molecular formula C24H26BrNO5S and a molecular weight of 520.45 g/mol. Its IUPAC name is 2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID44602012
Molecular FormulaC24H26BrNO5S
Molecular Weight520.45 g/mol
Exact Mass519.07
IUPAC Name2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(CC(O)COCc2ccccc2)S(=O)(=O)c2ccccc2Br)cc1
InChIInChI=1S/C24H26BrNO5S/c1-30-22-13-11-19(12-14-22)15-26(32(28,29)24-10-6-5-9-23(24)25)16-21(27)18-31-17-20-7-3-2-4-8-20/h2-14,21,27H,15-18H2,1H3
InChIKeyHSJJRORRTSJIST-UHFFFAOYSA-N
XLogP4.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 44602012) is 2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(CC(O)COCc2ccccc2)S(=O)(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is HSJJRORRTSJIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO5S/c1-30-22-13-11-19(12-14-22)15-26(32(28,29)24-10-6-5-9-23(24)25)16-21(27)18-31-17-20-7-3-2-4-8-20/h2-14,21,27H,15-18H2,1H3.
What are the key properties of 2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 520.45 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 44602012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).