2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol

C14H14ClNO3S — CID 115951350

IUPAC2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol
SMILESCS(=O)(=O)c1ccccc1NCc1cccc(Cl)c1O
InChIInChI=1S/C14H14ClNO3S/c1-20(18,19)13-8-3-2-7-12(13)16-9-10-5-4-6-11(15)14(10)17/h2-8,16-17H,9H2,1H3
InChIKeyYPVRUVFHNJAEBR-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.06
Rot. Bonds4

About 2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol

2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol (PubChem CID 115951350) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is 2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol
PubChem CID115951350
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Name2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol
SMILESCS(=O)(=O)c1ccccc1NCc1cccc(Cl)c1O
InChIInChI=1S/C14H14ClNO3S/c1-20(18,19)13-8-3-2-7-12(13)16-9-10-5-4-6-11(15)14(10)17/h2-8,16-17H,9H2,1H3
InChIKeyYPVRUVFHNJAEBR-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[[2-(methoxymethyl)anilino]methyl]phenol
CID 112553795
2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid
CID 112606376
3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzamide
CID 115904226
2-chloro-6-[[(2-methyl-3-pyridinyl)amino]methyl]phenol
CID 112554995
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-ethylaniline
CID 83169174
2-[(3-chloro-2-hydroxyphenyl)methylamino]-N,N-dimethylbenzamide
CID 115951452
4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol
CID 43724642
methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 115951267
N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 51271206
4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951518
2-chloro-6-[(2-chloro-5-methylanilino)methyl]phenol
CID 107631121
2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol
CID 115951450

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol?
The IUPAC name of 2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol (CID 115951350) is 2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol.
What is the SMILES notation for 2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol?
The canonical SMILES for 2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol is CS(=O)(=O)c1ccccc1NCc1cccc(Cl)c1O.
What is the InChIKey of 2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol?
The InChIKey is YPVRUVFHNJAEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-20(18,19)13-8-3-2-7-12(13)16-9-10-5-4-6-11(15)14(10)17/h2-8,16-17H,9H2,1H3.
What are the key properties of 2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol?
2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol has a molecular weight of 311.79 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol is sourced from PubChem (CID 115951350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).