2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone

C13H18ClN3O2S — CID 81202667

IUPAC2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CS(=O)c2ccc(N)c(Cl)c2)CC1
InChIInChI=1S/C13H18ClN3O2S/c1-16-4-6-17(7-5-16)13(18)9-20(19)10-2-3-12(15)11(14)8-10/h2-3,8H,4-7,9,15H2,1H3
InChIKeyDQYANNXYCPXZSE-UHFFFAOYSA-N
MW315.83 g/mol
LogP0.80
Rot. Bonds3

About 2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone

2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 81202667) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID81202667
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CS(=O)c2ccc(N)c(Cl)c2)CC1
InChIInChI=1S/C13H18ClN3O2S/c1-16-4-6-17(7-5-16)13(18)9-20(19)10-2-3-12(15)11(14)8-10/h2-3,8H,4-7,9,15H2,1H3
InChIKeyDQYANNXYCPXZSE-UHFFFAOYSA-N
XLogP0.80
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone (CID 81202667) is 2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CS(=O)c2ccc(N)c(Cl)c2)CC1.
What is the InChIKey of 2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is DQYANNXYCPXZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-16-4-6-17(7-5-16)13(18)9-20(19)10-2-3-12(15)11(14)8-10/h2-3,8H,4-7,9,15H2,1H3.
What are the key properties of 2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 315.83 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 81202667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).