2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone

C9H10ClNO3S — CID 84706314

IUPAC2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)CN)cc1Cl
InChIInChI=1S/C9H10ClNO3S/c1-15(13,14)9-3-2-6(4-7(9)10)8(12)5-11/h2-4H,5,11H2,1H3
InChIKeyVPUXSRRVUVFGTA-UHFFFAOYSA-N
MW247.70 g/mol
LogP0.88
Rot. Bonds3

About 2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone

2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone (PubChem CID 84706314) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone
PubChem CID84706314
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)CN)cc1Cl
InChIInChI=1S/C9H10ClNO3S/c1-15(13,14)9-3-2-6(4-7(9)10)8(12)5-11/h2-4H,5,11H2,1H3
InChIKeyVPUXSRRVUVFGTA-UHFFFAOYSA-N
XLogP0.88
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone (CID 84706314) is 2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(C(=O)CN)cc1Cl.
What is the InChIKey of 2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone?
The InChIKey is VPUXSRRVUVFGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c1-15(13,14)9-3-2-6(4-7(9)10)8(12)5-11/h2-4H,5,11H2,1H3.
What are the key properties of 2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone?
2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone has a molecular weight of 247.70 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-chloro-4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 84706314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).