1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol

C20H30N4O6S — CID 67739694

IUPAC1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol
SMILESNc1ccc(NCCO)c(C(O)CS(=O)(=O)CC(O)c2cc(N)ccc2NCCO)c1
InChIInChI=1S/C20H30N4O6S/c21-13-1-3-17(23-5-7-25)15(9-13)19(27)11-31(29,30)12-20(28)16-10-14(22)2-4-18(16)24-6-8-26/h1-4,9-10,19-20,23-28H,5-8,11-12,21-22H2
InChIKeyKUPJJVNKGNFVAA-UHFFFAOYSA-N
MW454.55 g/mol
LogP-0.16
Rot. Bonds12

About 1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol

1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol (PubChem CID 67739694) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol.

Molecular Properties

Compound Name1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol
PubChem CID67739694
Molecular FormulaC20H30N4O6S
Molecular Weight454.55 g/mol
Exact Mass454.19
IUPAC Name1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol
SMILESNc1ccc(NCCO)c(C(O)CS(=O)(=O)CC(O)c2cc(N)ccc2NCCO)c1
InChIInChI=1S/C20H30N4O6S/c21-13-1-3-17(23-5-7-25)15(9-13)19(27)11-31(29,30)12-20(28)16-10-14(22)2-4-18(16)24-6-8-26/h1-4,9-10,19-20,23-28H,5-8,11-12,21-22H2
InChIKeyKUPJJVNKGNFVAA-UHFFFAOYSA-N
XLogP-0.16
TPSA191.16 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 5-0.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-chloroanilino)ethanol;sulfuric acid
CID 70564055
2-(4-amino-2-ethylanilino)ethanol
CID 54391550
2-[4-amino-2-(hydroxymethyl)anilino]ethanol
CID 163969372
2-(difluoromethyl)-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 55230611
2-(4-amino-2-methylanilino)ethanol;hydrate
CID 70505046
5-amino-2-(2-hydroxyethylamino)benzonitrile
CID 15827829
2-(4-amino-2-methylanilino)-N-(2-hydroxyethyl)ethanesulfonamide
CID 58586704
2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol
CID 121356188
1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid
CID 19357418
2-[4-amino-2-(4-chlorophenyl)anilino]ethanol
CID 18371506
5-[5-amino-2-(2-hydroxyethylamino)phenyl]benzene-1,3-diol
CID 18371667
3-amino-5-[5-amino-2-(2-hydroxyethylamino)phenyl]phenol
CID 18371925

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol?
The IUPAC name of 1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol (CID 67739694) is 1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol.
What is the SMILES notation for 1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol?
The canonical SMILES for 1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol is Nc1ccc(NCCO)c(C(O)CS(=O)(=O)CC(O)c2cc(N)ccc2NCCO)c1.
What is the InChIKey of 1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol?
The InChIKey is KUPJJVNKGNFVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O6S/c21-13-1-3-17(23-5-7-25)15(9-13)19(27)11-31(29,30)12-20(28)16-10-14(22)2-4-18(16)24-6-8-26/h1-4,9-10,19-20,23-28H,5-8,11-12,21-22H2.
What are the key properties of 1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol?
1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol has a molecular weight of 454.55 g/mol, XLogP of -0.16, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol is sourced from PubChem (CID 67739694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).