1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone

C13H17N3O5S — CID 51252135

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O5S/c1-22(20,21)15-8-6-14(7-9-15)13(17)10-11-4-2-3-5-12(11)16(18)19/h2-5H,6-10H2,1H3
InChIKeyWMRSWJQDRPJEON-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.24
Rot. Bonds4

About 1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone

1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone (PubChem CID 51252135) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
PubChem CID51252135
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O5S/c1-22(20,21)15-8-6-14(7-9-15)13(17)10-11-4-2-3-5-12(11)16(18)19/h2-5H,6-10H2,1H3
InChIKeyWMRSWJQDRPJEON-UHFFFAOYSA-N
XLogP0.24
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 26870152
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 39572412
1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 22285821
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 38388235
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone
CID 7413150
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061
2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 18115116
1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
3-(2-chlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 51252212
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 876656

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone (CID 51252135) is 1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone is CS(=O)(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone?
The InChIKey is WMRSWJQDRPJEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-22(20,21)15-8-6-14(7-9-15)13(17)10-11-4-2-3-5-12(11)16(18)19/h2-5H,6-10H2,1H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone?
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone has a molecular weight of 327.36 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 51252135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).