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

C21H25N3O6S — CID 2892215

IUPACdimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c(N)c2)cc(C(=O)OC)c1
InChIInChI=1S/C21H25N3O6S/c1-29-20(25)14-10-15(21(26)30-2)12-16(11-14)23-31(27,28)17-6-7-19(18(22)13-17)24-8-4-3-5-9-24/h6-7,10-13,23H,3-5,8-9,22H2,1-2H3
InChIKeyWSFHDSNUVGSWKD-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.63
Rot. Bonds6

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

dimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate (PubChem CID 2892215) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is dimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
PubChem CID2892215
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Namedimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c(N)c2)cc(C(=O)OC)c1
InChIInChI=1S/C21H25N3O6S/c1-29-20(25)14-10-15(21(26)30-2)12-16(11-14)23-31(27,28)17-6-7-19(18(22)13-17)24-8-4-3-5-9-24/h6-7,10-13,23H,3-5,8-9,22H2,1-2H3
InChIKeyWSFHDSNUVGSWKD-UHFFFAOYSA-N
XLogP2.63
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate (CID 2892215) is dimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c(N)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The InChIKey is WSFHDSNUVGSWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-29-20(25)14-10-15(21(26)30-2)12-16(11-14)23-31(27,28)17-6-7-19(18(22)13-17)24-8-4-3-5-9-24/h6-7,10-13,23H,3-5,8-9,22H2,1-2H3.
What are the key properties of dimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3-amino-4-piperidin-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2892215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).