2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol

C11H16ClNO3S — CID 112553470

IUPAC2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol
SMILESCN(CCS(C)(=O)=O)Cc1cccc(Cl)c1O
InChIInChI=1S/C11H16ClNO3S/c1-13(6-7-17(2,15)16)8-9-4-3-5-10(12)11(9)14/h3-5,14H,6-8H2,1-2H3
InChIKeyBMMFVAPCJCDYPG-UHFFFAOYSA-N
MW277.77 g/mol
LogP1.52
Rot. Bonds5

About 2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol

2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol (PubChem CID 112553470) has the molecular formula C11H16ClNO3S and a molecular weight of 277.77 g/mol. Its IUPAC name is 2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol
PubChem CID112553470
Molecular FormulaC11H16ClNO3S
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC Name2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol
SMILESCN(CCS(C)(=O)=O)Cc1cccc(Cl)c1O
InChIInChI=1S/C11H16ClNO3S/c1-13(6-7-17(2,15)16)8-9-4-3-5-10(12)11(9)14/h3-5,14H,6-8H2,1-2H3
InChIKeyBMMFVAPCJCDYPG-UHFFFAOYSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol (CID 112553470) is 2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol is CN(CCS(C)(=O)=O)Cc1cccc(Cl)c1O.
What is the InChIKey of 2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol?
The InChIKey is BMMFVAPCJCDYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S/c1-13(6-7-17(2,15)16)8-9-4-3-5-10(12)11(9)14/h3-5,14H,6-8H2,1-2H3.
What are the key properties of 2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol?
2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol has a molecular weight of 277.77 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol is sourced from PubChem (CID 112553470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).