[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

C21H23F2N3O7S — CID 38124245

IUPAC[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H23F2N3O7S/c1-13-4-5-15(10-14(13)2)34(30,31)25-8-6-24(7-9-25)20(27)16-11-18(32-3)19(33-21(22)23)12-17(16)26(28)29/h4-5,10-12,21H,6-9H2,1-3H3
InChIKeyJDLMLJBEJVFYFN-UHFFFAOYSA-N
MW499.49 g/mol
LogP2.97
Rot. Bonds7

About [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 38124245) has the molecular formula C21H23F2N3O7S and a molecular weight of 499.49 g/mol. Its IUPAC name is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID38124245
Molecular FormulaC21H23F2N3O7S
Molecular Weight499.49 g/mol
Exact Mass499.12
IUPAC Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H23F2N3O7S/c1-13-4-5-15(10-14(13)2)34(30,31)25-8-6-24(7-9-25)20(27)16-11-18(32-3)19(33-21(22)23)12-17(16)26(28)29/h4-5,10-12,21H,6-9H2,1-3H3
InChIKeyJDLMLJBEJVFYFN-UHFFFAOYSA-N
XLogP2.97
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 52.97
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 [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 38124245) is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is JDLMLJBEJVFYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O7S/c1-13-4-5-15(10-14(13)2)34(30,31)25-8-6-24(7-9-25)20(27)16-11-18(32-3)19(33-21(22)23)12-17(16)26(28)29/h4-5,10-12,21H,6-9H2,1-3H3.
What are the key properties of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 499.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 38124245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).