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

C30H48N2O6S — CID 69200109

IUPAC3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide
SMILESCCCCCc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C30H48N2O6S/c1-2-3-6-11-24-18-25(20-28(19-24)39(31,36)37)12-7-10-17-38-16-9-5-4-8-15-32-22-30(35)26-13-14-29(34)27(21-26)23-33/h13-14,18-21,30,32-35H,2-12,15-17,22-23H2,1H3,(H2,31,36,37)/t30-/m0/s1
InChIKeyNGRVWDVBHQOPRW-PMERELPUSA-N
MW564.79 g/mol
LogP4.49
Rot. Bonds21

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

3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide (PubChem CID 69200109) has the molecular formula C30H48N2O6S and a molecular weight of 564.79 g/mol. Its IUPAC name is 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide
PubChem CID69200109
Molecular FormulaC30H48N2O6S
Molecular Weight564.79 g/mol
Exact Mass564.32
IUPAC Name3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide
SMILESCCCCCc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C30H48N2O6S/c1-2-3-6-11-24-18-25(20-28(19-24)39(31,36)37)12-7-10-17-38-16-9-5-4-8-15-32-22-30(35)26-13-14-29(34)27(21-26)23-33/h13-14,18-21,30,32-35H,2-12,15-17,22-23H2,1H3,(H2,31,36,37)/t30-/m0/s1
InChIKeyNGRVWDVBHQOPRW-PMERELPUSA-N
XLogP4.49
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.79
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylbenzenesulfonamide
CID 69199070
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-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
CID 66846313
4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide
CID 11283442
5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide
CID 69196747
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-methylbenzenesulfonamide
CID 42625515
[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate
CID 69199327
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625517
[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
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135

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]-5-pentylbenzenesulfonamide?
The IUPAC name of 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide (CID 69200109) is 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide?
The canonical SMILES for 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide is CCCCCc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide?
The InChIKey is NGRVWDVBHQOPRW-PMERELPUSA-N. The full InChI is InChI=1S/C30H48N2O6S/c1-2-3-6-11-24-18-25(20-28(19-24)39(31,36)37)12-7-10-17-38-16-9-5-4-8-15-32-22-30(35)26-13-14-29(34)27(21-26)23-33/h13-14,18-21,30,32-35H,2-12,15-17,22-23H2,1H3,(H2,31,36,37)/t30-/m0/s1.
What are the key properties of 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide?
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide has a molecular weight of 564.79 g/mol, XLogP of 4.49, 21 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]-5-pentylbenzenesulfonamide is sourced from PubChem (CID 69200109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).