2-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-N-propan-2-ylbenzenesulfonamide

About 2-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-N-propan-2-ylbenzenesulfonamide

2-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 142890280) has the molecular formula C34H48N2O6S and a molecular weight of 612.83 g/mol. Its IUPAC name is 2-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name	2-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID	142890280
Molecular Formula	C34H48N2O6S
Molecular Weight	612.83 g/mol
Exact Mass	612.32
IUPAC Name	2-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-N-propan-2-ylbenzenesulfonamide
SMILES	CC(C)NS(=O)(=O)c1ccccc1-c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChI	InChI=1S/C34H48N2O6S/c1-26(2)36-43(40,41)34-13-6-5-12-31(34)28-16-14-27(15-17-28)11-7-10-22-42-21-9-4-3-8-20-35-24-33(39)29-18-19-32(38)30(23-29)25-37/h5-6,12-19,23,26,33,35-39H,3-4,7-11,20-22,24-25H2,1-2H3/t33-/m0/s1
InChIKey	MAVARFCYBXTVFJ-XIFFEERXSA-N
XLogP	5.46
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	5.46
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 2-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-N-propan-2-ylbenzenesulfonamide?

The IUPAC name of 2-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-N-propan-2-ylbenzenesulfonamide (CID 142890280) is 2-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-N-propan-2-ylbenzenesulfonamide.

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

The canonical SMILES for 2-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccccc1-c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1.

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

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

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

2-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 612.83 g/mol, XLogP of 5.46, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 142890280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).