3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline

C14H14ClNO3S — CID 63746458

IUPAC3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline
SMILESCS(=O)(=O)c1cccc(OCc2c(N)cccc2Cl)c1
InChIInChI=1S/C14H14ClNO3S/c1-20(17,18)11-5-2-4-10(8-11)19-9-12-13(15)6-3-7-14(12)16/h2-8H,9,16H2,1H3
InChIKeyJUVCVROKQPAXBE-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.90
Rot. Bonds4

About 3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline

3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline (PubChem CID 63746458) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline
PubChem CID63746458
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Name3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline
SMILESCS(=O)(=O)c1cccc(OCc2c(N)cccc2Cl)c1
InChIInChI=1S/C14H14ClNO3S/c1-20(17,18)11-5-2-4-10(8-11)19-9-12-13(15)6-3-7-14(12)16/h2-8H,9,16H2,1H3
InChIKeyJUVCVROKQPAXBE-UHFFFAOYSA-N
XLogP2.90
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[(3-iodophenoxy)methyl]aniline
CID 63746124
5-chloro-N-methyl-6-[(3-methylsulfonylphenoxy)methyl]pyridin-2-amine
CID 62885480
[3-[(3-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 43806918
4-chloro-2-[(3-methylsulfonylphenoxy)methyl]pyridine
CID 79244238
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 83233189
3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460309
3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline
CID 63747302
5-chloro-2-(3-methylsulfonylphenoxy)aniline
CID 43806849
1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
CID 63904019
N-methyl-1-[5-[(3-methylsulfonylphenoxy)methyl]furan-2-yl]methanamine
CID 62484331
5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63569829

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline?
The IUPAC name of 3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline (CID 63746458) is 3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline.
What is the SMILES notation for 3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline?
The canonical SMILES for 3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline is CS(=O)(=O)c1cccc(OCc2c(N)cccc2Cl)c1.
What is the InChIKey of 3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline?
The InChIKey is JUVCVROKQPAXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-20(17,18)11-5-2-4-10(8-11)19-9-12-13(15)6-3-7-14(12)16/h2-8H,9,16H2,1H3.
What are the key properties of 3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline?
3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline has a molecular weight of 311.79 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline is sourced from PubChem (CID 63746458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).