1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene

C13H23N3O5S — CID 12681869

IUPAC1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene
SMILESCN(C)S(=O)(=O)NCCNCC(O)COc1ccc(O)cc1
InChIInChI=1S/C13H23N3O5S/c1-16(2)22(19,20)15-8-7-14-9-12(18)10-21-13-5-3-11(17)4-6-13/h3-6,12,14-15,17-18H,7-10H2,1-2H3
InChIKeyBJECEWJIXVBYJX-UHFFFAOYSA-N
MW333.41 g/mol
LogP-0.88
Rot. Bonds10

About 1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene

1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene (PubChem CID 12681869) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene.

Molecular Properties

Compound Name1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene
PubChem CID12681869
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC Name1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene
SMILESCN(C)S(=O)(=O)NCCNCC(O)COc1ccc(O)cc1
InChIInChI=1S/C13H23N3O5S/c1-16(2)22(19,20)15-8-7-14-9-12(18)10-21-13-5-3-11(17)4-6-13/h3-6,12,14-15,17-18H,7-10H2,1-2H3
InChIKeyBJECEWJIXVBYJX-UHFFFAOYSA-N
XLogP-0.88
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxy-3-[2-(phenylsulfamoylamino)ethylamino]propoxy]phenol
CID 12681876
N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]methanesulfonamide
CID 60909902
4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]phenol
CID 11481559
N-[2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]methanesulfonamide
CID 60909620
4-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]phenol
CID 118334706
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
3-[2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]-1,1-dimethylurea
CID 83113487
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
1-(4-ethylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640128
1-(4-methylphenoxy)-3-[3-[methyl(propan-2-yl)amino]propylamino]propan-2-ol
CID 106045815
4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol
CID 70614360

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene?
The IUPAC name of 1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene (CID 12681869) is 1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene.
What is the SMILES notation for 1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene?
The canonical SMILES for 1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene is CN(C)S(=O)(=O)NCCNCC(O)COc1ccc(O)cc1.
What is the InChIKey of 1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene?
The InChIKey is BJECEWJIXVBYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-16(2)22(19,20)15-8-7-14-9-12(18)10-21-13-5-3-11(17)4-6-13/h3-6,12,14-15,17-18H,7-10H2,1-2H3.
What are the key properties of 1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene?
1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene has a molecular weight of 333.41 g/mol, XLogP of -0.88, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene is sourced from PubChem (CID 12681869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).