1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C13H17N3O6S — CID 39617924

IUPAC1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H17N3O6S/c1-10(17)14-5-7-15(8-6-14)23(20,21)13-4-3-11(16(18)19)9-12(13)22-2/h3-4,9H,5-8H2,1-2H3
InChIKeyMQEZJHPXSKPHDT-UHFFFAOYSA-N
MW343.36 g/mol
LogP0.46
Rot. Bonds4

About 1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 39617924) has the molecular formula C13H17N3O6S and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID39617924
Molecular FormulaC13H17N3O6S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H17N3O6S/c1-10(17)14-5-7-15(8-6-14)23(20,21)13-4-3-11(16(18)19)9-12(13)22-2/h3-4,9H,5-8H2,1-2H3
InChIKeyMQEZJHPXSKPHDT-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

(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine
CID 39631506
methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944
(3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol
CID 107225013
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 47104113
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772765
1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980430
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 26261350
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 39617924) is 1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is MQEZJHPXSKPHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6S/c1-10(17)14-5-7-15(8-6-14)23(20,21)13-4-3-11(16(18)19)9-12(13)22-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
1-[4-(2-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-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 39617924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).