2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone

C12H18N4O3S — CID 114599217

IUPAC2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone
SMILESCS(=O)(=O)c1cccnc1NCC(=O)N1CCNCC1
InChIInChI=1S/C12H18N4O3S/c1-20(18,19)10-3-2-4-14-12(10)15-9-11(17)16-7-5-13-6-8-16/h2-4,13H,5-9H2,1H3,(H,14,15)
InChIKeyZQXGGJSDSWGQMN-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.67
Rot. Bonds4

About 2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone

2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone (PubChem CID 114599217) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone
PubChem CID114599217
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone
SMILESCS(=O)(=O)c1cccnc1NCC(=O)N1CCNCC1
InChIInChI=1S/C12H18N4O3S/c1-20(18,19)10-3-2-4-14-12(10)15-9-11(17)16-7-5-13-6-8-16/h2-4,13H,5-9H2,1H3,(H,14,15)
InChIKeyZQXGGJSDSWGQMN-UHFFFAOYSA-N
XLogP-0.67
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone
CID 62255323
2-[(3-methylsulfonyl-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 114598664
1-ethyl-3-[(2-oxo-2-piperazin-1-ylethyl)amino]pyrazin-2-one
CID 62929883
2-[(4-methylpyrimidin-2-yl)amino]-1-piperazin-1-ylethanone
CID 62958222
2-hydroxy-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanamide
CID 114153459
3-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
CID 114598848
2-[(3-amino-2-pyridinyl)amino]-1-piperidin-1-ylethanone
CID 113405876
3-methylsulfonyl-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 114598706
2-(3-methyl-2-pyridinyl)-1-piperazin-1-ylethanone
CID 107147060
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine
CID 114598691
1-piperazin-1-yl-2-(quinolin-4-ylamino)ethanone
CID 61339914
2-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide
CID 62874653

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone (CID 114599217) is 2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone is CS(=O)(=O)c1cccnc1NCC(=O)N1CCNCC1.
What is the InChIKey of 2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone?
The InChIKey is ZQXGGJSDSWGQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-20(18,19)10-3-2-4-14-12(10)15-9-11(17)16-7-5-13-6-8-16/h2-4,13H,5-9H2,1H3,(H,14,15).
What are the key properties of 2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone?
2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone has a molecular weight of 298.37 g/mol, XLogP of -0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfonyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 114599217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).