2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol

C16H20N2O4S — CID 54080899

IUPAC2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol
SMILESNc1cc(CCS(=O)(=O)CCc2ccc(O)c(N)c2)ccc1O
InChIInChI=1S/C16H20N2O4S/c17-13-9-11(1-3-15(13)19)5-7-23(21,22)8-6-12-2-4-16(20)14(18)10-12/h1-4,9-10,19-20H,5-8,17-18H2
InChIKeyMNAQVAOHXKZADT-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.46
Rot. Bonds6

About 2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol

2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol (PubChem CID 54080899) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol.

Molecular Properties

Compound Name2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol
PubChem CID54080899
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol
SMILESNc1cc(CCS(=O)(=O)CCc2ccc(O)c(N)c2)ccc1O
InChIInChI=1S/C16H20N2O4S/c17-13-9-11(1-3-15(13)19)5-7-23(21,22)8-6-12-2-4-16(20)14(18)10-12/h1-4,9-10,19-20H,5-8,17-18H2
InChIKeyMNAQVAOHXKZADT-UHFFFAOYSA-N
XLogP1.46
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol?
The IUPAC name of 2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol (CID 54080899) is 2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol.
What is the SMILES notation for 2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol?
The canonical SMILES for 2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol is Nc1cc(CCS(=O)(=O)CCc2ccc(O)c(N)c2)ccc1O.
What is the InChIKey of 2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol?
The InChIKey is MNAQVAOHXKZADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c17-13-9-11(1-3-15(13)19)5-7-23(21,22)8-6-12-2-4-16(20)14(18)10-12/h1-4,9-10,19-20H,5-8,17-18H2.
What are the key properties of 2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol?
2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol has a molecular weight of 336.41 g/mol, XLogP of 1.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[2-(3-amino-4-hydroxyphenyl)ethylsulfonyl]ethyl]phenol is sourced from PubChem (CID 54080899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).