1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C13H17N3O6S — CID 165373031

IUPAC1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1cc(S(=O)(=O)N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O6S/c1-10(17)14-5-7-15(8-6-14)23(20,21)11-3-4-12(16(18)19)13(9-11)22-2/h3-4,9H,5-8H2,1-2H3
InChIKeyHWXWNUVEWZJSHV-UHFFFAOYSA-N
MW343.36 g/mol
LogP0.46
Rot. Bonds4

About 1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 165373031) has the molecular formula C13H17N3O6S and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID165373031
Molecular FormulaC13H17N3O6S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1cc(S(=O)(=O)N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O6S/c1-10(17)14-5-7-15(8-6-14)23(20,21)11-3-4-12(16(18)19)13(9-11)22-2/h3-4,9H,5-8H2,1-2H3
InChIKeyHWXWNUVEWZJSHV-UHFFFAOYSA-N
XLogP0.46
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39617924
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
(3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665463
1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9220144
1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 129231949
1-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 50876377
1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine
CID 2932718
[4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785714
(2R)-2-ethynyl-6-(3-methoxy-4-nitrophenyl)sulfonyl-6-azaspiro[2.5]octane
CID 175758478
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 25479814
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 9435653

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 165373031) is 1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is COc1cc(S(=O)(=O)N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is HWXWNUVEWZJSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6S/c1-10(17)14-5-7-15(8-6-14)23(20,21)11-3-4-12(16(18)19)13(9-11)22-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 343.36 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 165373031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).