dimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate

C21H23N3O8S — CID 2892684

IUPACdimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1
InChIInChI=1S/C21H23N3O8S/c1-31-20(25)14-10-15(21(26)32-2)12-16(11-14)22-33(29,30)17-6-7-18(19(13-17)24(27)28)23-8-4-3-5-9-23/h6-7,10-13,22H,3-5,8-9H2,1-2H3
InChIKeyZLBAFSRLCMRLIC-UHFFFAOYSA-N
MW477.50 g/mol
LogP2.96
Rot. Bonds7

About dimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate (PubChem CID 2892684) has the molecular formula C21H23N3O8S and a molecular weight of 477.50 g/mol. Its IUPAC name is dimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
PubChem CID2892684
Molecular FormulaC21H23N3O8S
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC Namedimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1
InChIInChI=1S/C21H23N3O8S/c1-31-20(25)14-10-15(21(26)32-2)12-16(11-14)22-33(29,30)17-6-7-18(19(13-17)24(27)28)23-8-4-3-5-9-23/h6-7,10-13,22H,3-5,8-9H2,1-2H3
InChIKeyZLBAFSRLCMRLIC-UHFFFAOYSA-N
XLogP2.96
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 dimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate (CID 2892684) is dimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The InChIKey is ZLBAFSRLCMRLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O8S/c1-31-20(25)14-10-15(21(26)32-2)12-16(11-14)22-33(29,30)17-6-7-18(19(13-17)24(27)28)23-8-4-3-5-9-23/h6-7,10-13,22H,3-5,8-9H2,1-2H3.
What are the key properties of dimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate has a molecular weight of 477.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3-nitro-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2892684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).