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

C10H12ClNO3S — CID 117409173

IUPAC1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C10H12ClNO3S/c1-12-6-9(13)7-3-4-10(8(11)5-7)16(2,14)15/h3-5,12H,6H2,1-2H3
InChIKeyADBIGYZNCVUKJT-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.15
Rot. Bonds4

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

1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone (PubChem CID 117409173) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone
PubChem CID117409173
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C10H12ClNO3S/c1-12-6-9(13)7-3-4-10(8(11)5-7)16(2,14)15/h3-5,12H,6H2,1-2H3
InChIKeyADBIGYZNCVUKJT-UHFFFAOYSA-N
XLogP1.15
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone (CID 117409173) is 1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone is CNCC(=O)c1ccc(S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone?
The InChIKey is ADBIGYZNCVUKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-12-6-9(13)7-3-4-10(8(11)5-7)16(2,14)15/h3-5,12H,6H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone?
1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone has a molecular weight of 261.73 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 117409173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).