5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide

C26H40N2O7S — CID 69196747

IUPAC5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1S(N)(=O)=O
InChIInChI=1S/C26H40N2O7S/c1-34-25-12-9-20(16-26(25)36(27,32)33)8-4-7-15-35-14-6-3-2-5-13-28-18-24(31)21-10-11-23(30)22(17-21)19-29/h9-12,16-17,24,28-31H,2-8,13-15,18-19H2,1H3,(H2,27,32,33)/t24-/m0/s1
InChIKeyOLKHIDJLHVOGII-DEOSSOPVSA-N
MW524.68 g/mol
LogP2.76
Rot. Bonds18

About 5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide

5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide (PubChem CID 69196747) has the molecular formula C26H40N2O7S and a molecular weight of 524.68 g/mol. Its IUPAC name is 5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide
PubChem CID69196747
Molecular FormulaC26H40N2O7S
Molecular Weight524.68 g/mol
Exact Mass524.26
IUPAC Name5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1S(N)(=O)=O
InChIInChI=1S/C26H40N2O7S/c1-34-25-12-9-20(16-26(25)36(27,32)33)8-4-7-15-35-14-6-3-2-5-13-28-18-24(31)21-10-11-23(30)22(17-21)19-29/h9-12,16-17,24,28-31H,2-8,13-15,18-19H2,1H3,(H2,27,32,33)/t24-/m0/s1
InChIKeyOLKHIDJLHVOGII-DEOSSOPVSA-N
XLogP2.76
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide
CID 172758669
3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide
CID 69200109
3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylbenzenesulfonamide
CID 69199070
4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide
CID 11283442
[3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide
CID 66850294
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene
CID 67923380
N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide
CID 66845356
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-methylbenzenesulfonamide
CID 42625515
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625517
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide (CID 69196747) is 5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide is COc1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide?
The InChIKey is OLKHIDJLHVOGII-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H40N2O7S/c1-34-25-12-9-20(16-26(25)36(27,32)33)8-4-7-15-35-14-6-3-2-5-13-28-18-24(31)21-10-11-23(30)22(17-21)19-29/h9-12,16-17,24,28-31H,2-8,13-15,18-19H2,1H3,(H2,27,32,33)/t24-/m0/s1.
What are the key properties of 5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide?
5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide has a molecular weight of 524.68 g/mol, XLogP of 2.76, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 69196747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).