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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Related Compounds

Dimethyl 5-[({1-[(4-chlorophenyl)sulfonyl]cyclopropyl}carbonyl)amino]isophthalate
CID 12005070
Dimethyl 5-{[(3-amino-4-chlorophenyl)sulfonyl]amino}benzene-1,3-dicarboxylate
CID 2863140
Dimethyl 5-{[(4-chloro-3-nitrophenyl)sulfonyl]amino}benzene-1,3-dicarboxylate
CID 3341480
5-(3-Amino-4-chlorophenylsulfonamido)isophthalic acid
CID 2841551
Dimethyl 5-({[3-amino-4-(piperidin-1-yl)phenyl]sulfonyl}amino)benzene-1,3-dicarboxylate
CID 2892215
Methyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 3726137
Dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate
CID 18892720
Dimethyl 5-[[4-[(3-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate
CID 18892883
Methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate
CID 100504990
Methyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100505001
Dimethyl 5-[[2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate
CID 125614188
Dimethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]benzene-1,3-dicarboxylate
CID 125615214

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).