dimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate

C22H25N3O8S — CID 2894170

IUPACdimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1
InChIInChI=1S/C22H25N3O8S/c1-14-6-8-24(9-7-14)19-5-4-18(13-20(19)25(28)29)34(30,31)23-17-11-15(21(26)32-2)10-16(12-17)22(27)33-3/h4-5,10-14,23H,6-9H2,1-3H3
InChIKeyLHJIVHDHHDSLEY-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.21
Rot. Bonds7

About dimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate (PubChem CID 2894170) has the molecular formula C22H25N3O8S and a molecular weight of 491.52 g/mol. Its IUPAC name is dimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate
PubChem CID2894170
Molecular FormulaC22H25N3O8S
Molecular Weight491.52 g/mol
Exact Mass491.14
IUPAC Namedimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1
InChIInChI=1S/C22H25N3O8S/c1-14-6-8-24(9-7-14)19-5-4-18(13-20(19)25(28)29)34(30,31)23-17-11-15(21(26)32-2)10-16(12-17)22(27)33-3/h4-5,10-14,23H,6-9H2,1-3H3
InChIKeyLHJIVHDHHDSLEY-UHFFFAOYSA-N
XLogP3.21
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.21
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-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate (CID 2894170) is dimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate?
The InChIKey is LHJIVHDHHDSLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O8S/c1-14-6-8-24(9-7-14)19-5-4-18(13-20(19)25(28)29)34(30,31)23-17-11-15(21(26)32-2)10-16(12-17)22(27)33-3/h4-5,10-14,23H,6-9H2,1-3H3.
What are the key properties of dimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate has a molecular weight of 491.52 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2894170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).