2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone

C12H16ClN3OS — CID 155419045

IUPAC2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone
SMILESNC(C(=O)N1CCN(S)CC1)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClN3OS/c13-10-3-1-2-9(8-10)11(14)12(17)15-4-6-16(18)7-5-15/h1-3,8,11,18H,4-7,14H2
InChIKeyFFAPMRRSCYHCAK-UHFFFAOYSA-N
MW285.80 g/mol
LogP1.33
Rot. Bonds2

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

2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone (PubChem CID 155419045) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone
PubChem CID155419045
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone
SMILESNC(C(=O)N1CCN(S)CC1)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClN3OS/c13-10-3-1-2-9(8-10)11(14)12(17)15-4-6-16(18)7-5-15/h1-3,8,11,18H,4-7,14H2
InChIKeyFFAPMRRSCYHCAK-UHFFFAOYSA-N
XLogP1.33
TPSA49.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
(2R)-2-amino-2-(3-chlorophenyl)acetamide
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2-amino-2-(3-methylphenyl)-1-piperazin-1-ylethanone
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(2R)-2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119278856
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chlorophenyl)propan-1-one
CID 119520449
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenylethanone
CID 22691647
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid
CID 72672685
2-amino-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 119287873
1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
CID 3394778
2-(3-chlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82511839
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone?
The IUPAC name of 2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone (CID 155419045) is 2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone is NC(C(=O)N1CCN(S)CC1)c1cccc(Cl)c1.
What is the InChIKey of 2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone?
The InChIKey is FFAPMRRSCYHCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c13-10-3-1-2-9(8-10)11(14)12(17)15-4-6-16(18)7-5-15/h1-3,8,11,18H,4-7,14H2.
What are the key properties of 2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone?
2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone has a molecular weight of 285.80 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone is sourced from PubChem (CID 155419045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).