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

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

acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 42625516) has the molecular formula C30H48N2O8S and a molecular weight of 596.79 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-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name	acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID	42625516
Molecular Formula	C30H48N2O8S
Molecular Weight	596.79 g/mol
Exact Mass	596.31
IUPAC Name	acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
SMILES	CC(=O)O.CC(C)NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChI	InChI=1S/C28H44N2O6S.C2H4O2/c1-22(2)30-37(34,35)26-12-9-11-23(18-26)10-5-8-17-36-16-7-4-3-6-15-29-20-28(33)24-13-14-27(32)25(19-24)21-31;1-2(3)4/h9,11-14,18-19,22,28-33H,3-8,10,15-17,20-21H2,1-2H3;1H3,(H,3,4)/t28-;/m0./s1
InChIKey	KGLPPDRMRKNOLZ-JCOPYZAKSA-N
XLogP	3.88
TPSA	165.42 Å²
H-Bond Donors	6
H-Bond Acceptors	8
Rotatable Bonds	19
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.79
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	6
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 acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide?

The IUPAC name of acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide (CID 42625516) is acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide.

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-propan-2-ylbenzenesulfonamide?

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

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

The InChIKey is KGLPPDRMRKNOLZ-JCOPYZAKSA-N. The full InChI is InChI=1S/C28H44N2O6S.C2H4O2/c1-22(2)30-37(34,35)26-12-9-11-23(18-26)10-5-8-17-36-16-7-4-3-6-15-29-20-28(33)24-13-14-27(32)25(19-24)21-31;1-2(3)4/h9,11-14,18-19,22,28-33H,3-8,10,15-17,20-21H2,1-2H3;1H3,(H,3,4)/t28-;/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-propan-2-ylbenzenesulfonamide?

acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 596.79 g/mol, XLogP of 3.88, 19 rotatable bonds, 6 hydrogen bond donors, and 8 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-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 42625516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).