1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one

C10H12ClNO3S — CID 102549750

IUPAC1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one
SMILESCC(Cl)(C(=O)c1cccc(N)c1)S(C)(=O)=O
InChIInChI=1S/C10H12ClNO3S/c1-10(11,16(2,14)15)9(13)7-4-3-5-8(12)6-7/h3-6H,12H2,1-2H3
InChIKeyZIMNBEJHMGZFCK-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.45
Rot. Bonds3

About 1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one

1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one (PubChem CID 102549750) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one
PubChem CID102549750
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one
SMILESCC(Cl)(C(=O)c1cccc(N)c1)S(C)(=O)=O
InChIInChI=1S/C10H12ClNO3S/c1-10(11,16(2,14)15)9(13)7-4-3-5-8(12)6-7/h3-6H,12H2,1-2H3
InChIKeyZIMNBEJHMGZFCK-UHFFFAOYSA-N
XLogP1.45
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-aminobenzoic acid;ethoxyethane
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3-amino-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
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(3-aminobenzoyl)azanium
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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one (CID 102549750) is 1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one is CC(Cl)(C(=O)c1cccc(N)c1)S(C)(=O)=O.
What is the InChIKey of 1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one?
The InChIKey is ZIMNBEJHMGZFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-10(11,16(2,14)15)9(13)7-4-3-5-8(12)6-7/h3-6H,12H2,1-2H3.
What are the key properties of 1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one?
1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one has a molecular weight of 261.73 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 102549750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).