acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide

About acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide

acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide (PubChem CID 69199066) has the molecular formula C33H47N3O10S2 and a molecular weight of 709.88 g/mol. Its IUPAC name is acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name	acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide
PubChem CID	69199066
Molecular Formula	C33H47N3O10S2
Molecular Weight	709.88 g/mol
Exact Mass	709.27
IUPAC Name	acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide
SMILES	CC(=O)O.NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)cc1
InChI	InChI=1S/C31H43N3O8S2.C2H4O2/c32-43(38,39)28-14-12-27(13-15-28)34-44(40,41)29-10-7-9-24(20-29)8-3-6-19-42-18-5-2-1-4-17-33-22-31(37)25-11-16-30(36)26(21-25)23-35;1-2(3)4/h7,9-16,20-21,31,33-37H,1-6,8,17-19,22-23H2,(H2,32,38,39);1H3,(H,3,4)/t31-;/m0./s1
InChIKey	NHZUFOWLSVVFHG-YNMZEGNTSA-N
XLogP	3.65
TPSA	225.58 Å²
H-Bond Donors	7
H-Bond Acceptors	10
Rotatable Bonds	20
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.88
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide?

The IUPAC name of acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide (CID 69199066) is acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide.

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

The canonical SMILES for acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide is CC(=O)O.NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)cc1.

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

The InChIKey is NHZUFOWLSVVFHG-YNMZEGNTSA-N. The full InChI is InChI=1S/C31H43N3O8S2.C2H4O2/c32-43(38,39)28-14-12-27(13-15-28)34-44(40,41)29-10-7-9-24(20-29)8-3-6-19-42-18-5-2-1-4-17-33-22-31(37)25-11-16-30(36)26(21-25)23-35;1-2(3)4/h7,9-16,20-21,31,33-37H,1-6,8,17-19,22-23H2,(H2,32,38,39);1H3,(H,3,4)/t31-;/m0./s1.

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

acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide has a molecular weight of 709.88 g/mol, XLogP of 3.65, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide is sourced from PubChem (CID 69199066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).