1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine

C10H14ClNO3S — CID 83170763

IUPAC1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine
SMILESCCONCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C10H14ClNO3S/c1-3-15-12-7-8-9(11)5-4-6-10(8)16(2,13)14/h4-6,12H,3,7H2,1-2H3
InChIKeyDPRVRGWXSGVHEU-UHFFFAOYSA-N
MW263.75 g/mol
LogP1.78
Rot. Bonds5

About 1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine

1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine (PubChem CID 83170763) has the molecular formula C10H14ClNO3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine.

Molecular Properties

Compound Name1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine
PubChem CID83170763
Molecular FormulaC10H14ClNO3S
Molecular Weight263.75 g/mol
Exact Mass263.04
IUPAC Name1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine
SMILESCCONCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C10H14ClNO3S/c1-3-15-12-7-8-9(11)5-4-6-10(8)16(2,13)14/h4-6,12H,3,7H2,1-2H3
InChIKeyDPRVRGWXSGVHEU-UHFFFAOYSA-N
XLogP1.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine?
The IUPAC name of 1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine (CID 83170763) is 1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine.
What is the SMILES notation for 1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine?
The canonical SMILES for 1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine is CCONCc1c(Cl)cccc1S(C)(=O)=O.
What is the InChIKey of 1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine?
The InChIKey is DPRVRGWXSGVHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3S/c1-3-15-12-7-8-9(11)5-4-6-10(8)16(2,13)14/h4-6,12H,3,7H2,1-2H3.
What are the key properties of 1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine?
1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine has a molecular weight of 263.75 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylsulfonylphenyl)-N-ethoxymethanamine is sourced from PubChem (CID 83170763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).