3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide

About 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide

3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide (PubChem CID 69198760) has the molecular formula C34H48N2O6S and a molecular weight of 612.83 g/mol. Its IUPAC name is 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name	3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide
PubChem CID	69198760
Molecular Formula	C34H48N2O6S
Molecular Weight	612.83 g/mol
Exact Mass	612.32
IUPAC Name	3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide
SMILES	CC(C)(NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)c1ccccc1
InChI	InChI=1S/C34H48N2O6S/c1-34(2,30-15-6-5-7-16-30)36-43(40,41)31-17-12-14-27(23-31)13-8-11-22-42-21-10-4-3-9-20-35-25-33(39)28-18-19-32(38)29(24-28)26-37/h5-7,12,14-19,23-24,33,35-39H,3-4,8-11,13,20-22,25-26H2,1-2H3/t33-/m0/s1
InChIKey	VJWZAPXZNDEAHB-XIFFEERXSA-N
XLogP	5.32
TPSA	128.12 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	20
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.83
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide?

The IUPAC name of 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide (CID 69198760) is 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide.

What is the SMILES notation for 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide?

The canonical SMILES for 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide is CC(C)(NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)c1ccccc1.

What is the InChIKey of 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide?

The InChIKey is VJWZAPXZNDEAHB-XIFFEERXSA-N. The full InChI is InChI=1S/C34H48N2O6S/c1-34(2,30-15-6-5-7-16-30)36-43(40,41)31-17-12-14-27(23-31)13-8-11-22-42-21-10-4-3-9-20-35-25-33(39)28-18-19-32(38)29(24-28)26-37/h5-7,12,14-19,23-24,33,35-39H,3-4,8-11,13,20-22,25-26H2,1-2H3/t33-/m0/s1.

What are the key properties of 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide?

3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide has a molecular weight of 612.83 g/mol, XLogP of 5.32, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 69198760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).