2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone

C14H21N3O2S — CID 81192467

IUPAC2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(N)ccc1S(=O)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C14H21N3O2S/c1-11-9-12(15)3-4-13(11)20(19)10-14(18)17-7-5-16(2)6-8-17/h3-4,9H,5-8,10,15H2,1-2H3
InChIKeyCARKVRHRSWITEO-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.46
Rot. Bonds3

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

2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 81192467) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID81192467
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(N)ccc1S(=O)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C14H21N3O2S/c1-11-9-12(15)3-4-13(11)20(19)10-14(18)17-7-5-16(2)6-8-17/h3-4,9H,5-8,10,15H2,1-2H3
InChIKeyCARKVRHRSWITEO-UHFFFAOYSA-N
XLogP0.46
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
CID 81191414
2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
CID 81202667
2-(4-amino-2-methylphenyl)sulfinyl-N-tert-butylacetamide
CID 81193087
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone
CID 21209870
2-(4-amino-2-methylphenyl)sulfinyl-N-(2-methylphenyl)acetamide
CID 81184334
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-(4-amino-2-methylphenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 81191900
2-(3-amino-2-methylphenyl)sulfinyl-1-pyrrolidin-1-ylethanone
CID 81191386
1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone
CID 21209871
4-(2-fluoroethylsulfinyl)-3-methylaniline
CID 81192968
(4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 161210202
2-(4-amino-2-fluorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 43303794

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone (CID 81192467) is 2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc(N)ccc1S(=O)CC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CARKVRHRSWITEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-11-9-12(15)3-4-13(11)20(19)10-14(18)17-7-5-16(2)6-8-17/h3-4,9H,5-8,10,15H2,1-2H3.
What are the key properties of 2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 295.41 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 81192467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).