2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol

C15H17NO4S — CID 107710778

IUPAC2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cccc(S(C)(=O)=O)c1)c1c(O)cccc1O
InChIInChI=1S/C15H17NO4S/c1-10(15-13(17)7-4-8-14(15)18)16-11-5-3-6-12(9-11)21(2,19)20/h3-10,16-18H,1-2H3
InChIKeyUUCLEIOBROHGRM-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.67
Rot. Bonds4

About 2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol

2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol (PubChem CID 107710778) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol
PubChem CID107710778
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cccc(S(C)(=O)=O)c1)c1c(O)cccc1O
InChIInChI=1S/C15H17NO4S/c1-10(15-13(17)7-4-8-14(15)18)16-11-5-3-6-12(9-11)21(2,19)20/h3-10,16-18H,1-2H3
InChIKeyUUCLEIOBROHGRM-UHFFFAOYSA-N
XLogP2.67
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol
CID 107710405
3-[1-(2,6-difluorophenyl)ethylamino]benzenesulfonamide
CID 43098562
2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol
CID 107710302
N-(dicyclopropylmethyl)-3-methylsulfonylaniline
CID 54861516
N-(5-methylheptan-3-yl)-3-methylsulfonylaniline
CID 54861663
2-[1-(3-fluoro-4-hydroxyanilino)ethyl]benzene-1,3-diol
CID 107711014
(3-methylsulfonylphenyl)carbamothioic S-acid
CID 87640544
2-[methyl(pentan-2-yl)amino]-N-(3-methylsulfonylphenyl)acetamide
CID 42959271
3-(1-pyridin-4-ylethylamino)benzenesulfonamide
CID 43193565
3-[1-(4-bromophenyl)ethylamino]benzenesulfonamide
CID 43102327
N-(2-methylbutyl)-3-methylsulfonylaniline
CID 60924452
N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline
CID 61313567

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol (CID 107710778) is 2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol is CC(Nc1cccc(S(C)(=O)=O)c1)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol?
The InChIKey is UUCLEIOBROHGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-10(15-13(17)7-4-8-14(15)18)16-11-5-3-6-12(9-11)21(2,19)20/h3-10,16-18H,1-2H3.
What are the key properties of 2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol?
2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol has a molecular weight of 307.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).