dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate

C34H51ClN2O6S — CID 154137596

IUPACdimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCN(c1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C34H51ClN2O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37(44(40,41)30-20-21-31(35)32(36)26-30)29-24-27(33(38)42-2)23-28(25-29)34(39)43-3/h20-21,23-26H,4-19,22,36H2,1-3H3
InChIKeyLLZZGWMAWFUKQG-UHFFFAOYSA-N
MW651.31 g/mol
LogP8.95
Rot. Bonds22

About dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate (PubChem CID 154137596) has the molecular formula C34H51ClN2O6S and a molecular weight of 651.31 g/mol. Its IUPAC name is dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate
PubChem CID154137596
Molecular FormulaC34H51ClN2O6S
Molecular Weight651.31 g/mol
Exact Mass650.32
IUPAC Namedimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCN(c1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C34H51ClN2O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37(44(40,41)30-20-21-31(35)32(36)26-30)29-24-27(33(38)42-2)23-28(25-29)34(39)43-3/h20-21,23-26H,4-19,22,36H2,1-3H3
InChIKeyLLZZGWMAWFUKQG-UHFFFAOYSA-N
XLogP8.95
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.31
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate (CID 154137596) is dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate is CCCCCCCCCCCCCCCCCCN(c1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate?
The InChIKey is LLZZGWMAWFUKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51ClN2O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37(44(40,41)30-20-21-31(35)32(36)26-30)29-24-27(33(38)42-2)23-28(25-29)34(39)43-3/h20-21,23-26H,4-19,22,36H2,1-3H3.
What are the key properties of dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate has a molecular weight of 651.31 g/mol, XLogP of 8.95, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 154137596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).