4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene

C27H43N3O6S — CID 67923380

IUPAC4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene
SMILESCN(C)S(=O)(=O)Nc1ccc(CCCCOCCCCCCNCC(O)c2ccc(O)c(CO)c2)cc1
InChIInChI=1S/C27H43N3O6S/c1-30(2)37(34,35)29-25-13-10-22(11-14-25)9-5-8-18-36-17-7-4-3-6-16-28-20-27(33)23-12-15-26(32)24(19-23)21-31/h10-15,19,27-29,31-33H,3-9,16-18,20-21H2,1-2H3
InChIKeyNLEWCVUENNJHTQ-UHFFFAOYSA-N
MW537.72 g/mol
LogP3.33
Rot. Bonds19

About 4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene

4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene (PubChem CID 67923380) has the molecular formula C27H43N3O6S and a molecular weight of 537.72 g/mol. Its IUPAC name is 4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene.

Molecular Properties

Compound Name4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene
PubChem CID67923380
Molecular FormulaC27H43N3O6S
Molecular Weight537.72 g/mol
Exact Mass537.29
IUPAC Name4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene
SMILESCN(C)S(=O)(=O)Nc1ccc(CCCCOCCCCCCNCC(O)c2ccc(O)c(CO)c2)cc1
InChIInChI=1S/C27H43N3O6S/c1-30(2)37(34,35)29-25-13-10-22(11-14-25)9-5-8-18-36-17-7-4-3-6-16-28-20-27(33)23-12-15-26(32)24(19-23)21-31/h10-15,19,27-29,31-33H,3-9,16-18,20-21H2,1-2H3
InChIKeyNLEWCVUENNJHTQ-UHFFFAOYSA-N
XLogP3.33
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.72
LogP ≤ 53.33
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

2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide
CID 66845356
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide
CID 172758669
5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide
CID 69196747
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
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
2-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 142890280

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene?
The IUPAC name of 4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene (CID 67923380) is 4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene.
What is the SMILES notation for 4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene?
The canonical SMILES for 4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene is CN(C)S(=O)(=O)Nc1ccc(CCCCOCCCCCCNCC(O)c2ccc(O)c(CO)c2)cc1.
What is the InChIKey of 4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene?
The InChIKey is NLEWCVUENNJHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O6S/c1-30(2)37(34,35)29-25-13-10-22(11-14-25)9-5-8-18-36-17-7-4-3-6-16-28-20-27(33)23-12-15-26(32)24(19-23)21-31/h10-15,19,27-29,31-33H,3-9,16-18,20-21H2,1-2H3.
What are the key properties of 4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene?
4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene has a molecular weight of 537.72 g/mol, XLogP of 3.33, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[4-[4-(dimethylsulfamoylamino)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-1-hydroxy-2-(hydroxymethyl)benzene is sourced from PubChem (CID 67923380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).