1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone

C20H23N3O6S — CID 167440230

IUPAC1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(CS(=O)(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H23N3O6S/c1-15(24)21-8-10-22(11-9-21)19-7-6-18(13-20(19)23(25)26)30(27,28)14-16-4-3-5-17(12-16)29-2/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyKKDFBSVYVVSBHS-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.25
Rot. Bonds6

About 1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone

1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone (PubChem CID 167440230) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
PubChem CID167440230
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(CS(=O)(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H23N3O6S/c1-15(24)21-8-10-22(11-9-21)19-7-6-18(13-20(19)23(25)26)30(27,28)14-16-4-3-5-17(12-16)29-2/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyKKDFBSVYVVSBHS-UHFFFAOYSA-N
XLogP2.25
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone (CID 167440230) is 1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone is COc1cccc(CS(=O)(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone?
The InChIKey is KKDFBSVYVVSBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-15(24)21-8-10-22(11-9-21)19-7-6-18(13-20(19)23(25)26)30(27,28)14-16-4-3-5-17(12-16)29-2/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone has a molecular weight of 433.49 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3-methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167440230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).