2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol

C13H22N2O6S2 — CID 121356188

IUPAC2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol
SMILESNc1ccc(NCCCS(=O)(=O)CCO)c(S(=O)(=O)CCO)c1
InChIInChI=1S/C13H22N2O6S2/c14-11-2-3-12(13(10-11)23(20,21)9-6-17)15-4-1-7-22(18,19)8-5-16/h2-3,10,15-17H,1,4-9,14H2
InChIKeyMCRIUFPHHGWPKW-UHFFFAOYSA-N
MW366.46 g/mol
LogP-0.76
Rot. Bonds10

About 2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol

2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol (PubChem CID 121356188) has the molecular formula C13H22N2O6S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol.

Molecular Properties

Compound Name2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol
PubChem CID121356188
Molecular FormulaC13H22N2O6S2
Molecular Weight366.46 g/mol
Exact Mass366.09
IUPAC Name2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol
SMILESNc1ccc(NCCCS(=O)(=O)CCO)c(S(=O)(=O)CCO)c1
InChIInChI=1S/C13H22N2O6S2/c14-11-2-3-12(13(10-11)23(20,21)9-6-17)15-4-1-7-22(18,19)8-5-16/h2-3,10,15-17H,1,4-9,14H2
InChIKeyMCRIUFPHHGWPKW-UHFFFAOYSA-N
XLogP-0.76
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-aminoanilino)propylsulfonyl]ethanol
CID 18927034
2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid
CID 21285173
2-[5-amino-2-(1-phenylethylamino)phenyl]sulfonylethanol
CID 70408457
2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol
CID 19838501
5-amino-2-(5-aminopentylamino)benzenesulfonic acid
CID 54305899
1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid
CID 19357418
4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid
CID 54373174
3-(4-amino-2-iodoanilino)propane-1-sulfonamide
CID 66093146
2-(4-amino-2-chloroanilino)ethanol;sulfuric acid
CID 70564055
6-(2,4-diaminoanilino)hexan-1-ol
CID 143590092
1-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-[2-[5-amino-2-(2-hydroxyethylamino)phenyl]-2-hydroxyethyl]sulfonylethanol
CID 67739694
5-amino-2-[3-(methanesulfonamido)propylamino]benzenesulfonamide
CID 106333697

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol?
The IUPAC name of 2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol (CID 121356188) is 2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol.
What is the SMILES notation for 2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol?
The canonical SMILES for 2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol is Nc1ccc(NCCCS(=O)(=O)CCO)c(S(=O)(=O)CCO)c1.
What is the InChIKey of 2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol?
The InChIKey is MCRIUFPHHGWPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6S2/c14-11-2-3-12(13(10-11)23(20,21)9-6-17)15-4-1-7-22(18,19)8-5-16/h2-3,10,15-17H,1,4-9,14H2.
What are the key properties of 2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol?
2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol has a molecular weight of 366.46 g/mol, XLogP of -0.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol is sourced from PubChem (CID 121356188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).