methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate

C19H21N3O6S — CID 2765765

IUPACmethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O6S/c1-14-3-6-16(7-4-14)29(26,27)21-11-9-20(10-12-21)17-8-5-15(19(23)28-2)13-18(17)22(24)25/h3-8,13H,9-12H2,1-2H3
InChIKeyPGIWMELRJGWFPO-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.20
Rot. Bonds5

About methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate

methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate (PubChem CID 2765765) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate
PubChem CID2765765
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Namemethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O6S/c1-14-3-6-16(7-4-14)29(26,27)21-11-9-20(10-12-21)17-8-5-15(19(23)28-2)13-18(17)22(24)25/h3-8,13H,9-12H2,1-2H3
InChIKeyPGIWMELRJGWFPO-UHFFFAOYSA-N
XLogP2.20
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.20
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 methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate (CID 2765765) is methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate is COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate?
The InChIKey is PGIWMELRJGWFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-14-3-6-16(7-4-14)29(26,27)21-11-9-20(10-12-21)17-8-5-15(19(23)28-2)13-18(17)22(24)25/h3-8,13H,9-12H2,1-2H3.
What are the key properties of methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate?
methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate has a molecular weight of 419.46 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 2765765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).