3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide

About 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide

3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 10128912) has the molecular formula C29H38N2O7S and a molecular weight of 558.70 g/mol. Its IUPAC name is 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name	3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID	10128912
Molecular Formula	C29H38N2O7S
Molecular Weight	558.70 g/mol
Exact Mass	558.24
IUPAC Name	3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide
SMILES	CC(C)NS(=O)(=O)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1
InChI	InChI=1S/C29H38N2O7S/c1-21(2)31-39(35,36)27-5-3-4-23(16-27)20-37-14-15-38-26-9-6-22(7-10-26)12-13-30-18-29(34)24-8-11-28(33)25(17-24)19-32/h3-11,16-17,21,29-34H,12-15,18-20H2,1-2H3/t29-/m0/s1
InChIKey	DTQOMXBSNPSSKH-LJAQVGFWSA-N
XLogP	3.03
TPSA	137.35 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide?

The IUPAC name of 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide (CID 10128912) is 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide.

What is the SMILES notation for 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide?

The canonical SMILES for 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1.

What is the InChIKey of 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide?

The InChIKey is DTQOMXBSNPSSKH-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H38N2O7S/c1-21(2)31-39(35,36)27-5-3-4-23(16-27)20-37-14-15-38-26-9-6-22(7-10-26)12-13-30-18-29(34)24-8-11-28(33)25(17-24)19-32/h3-11,16-17,21,29-34H,12-15,18-20H2,1-2H3/t29-/m0/s1.

What are the key properties of 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide?

3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 558.70 g/mol, XLogP of 3.03, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 10128912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).