dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid

C29H27NO7S — CID 131720818

IUPACdibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H19NO4.C7H8O3S/c23-20-12-18(21(24)26-14-16-7-3-1-4-8-16)11-19(13-20)22(25)27-15-17-9-5-2-6-10-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-13H,14-15,23H2;2-5H,1H3,(H,8,9,10)
InChIKeyPRWZUCDQQANJAP-UHFFFAOYSA-N
MW533.60 g/mol
LogP5.22
Rot. Bonds7

About dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid

dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid (PubChem CID 131720818) has the molecular formula C29H27NO7S and a molecular weight of 533.60 g/mol. Its IUPAC name is dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namedibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
PubChem CID131720818
Molecular FormulaC29H27NO7S
Molecular Weight533.60 g/mol
Exact Mass533.15
IUPAC Namedibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H19NO4.C7H8O3S/c23-20-12-18(21(24)26-14-16-7-3-1-4-8-16)11-19(13-20)22(25)27-15-17-9-5-2-6-10-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-13H,14-15,23H2;2-5H,1H3,(H,8,9,10)
InChIKeyPRWZUCDQQANJAP-UHFFFAOYSA-N
XLogP5.22
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 3,5-dimethylbenzoate
CID 54359872
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid
CID 175175785
phenylmethoxymethyl 3-amino-5-methylbenzoate
CID 102940370
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564869
sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
CID 175310239
benzene;4-methylbenzenesulfonic acid
CID 22637252

Frequently Asked Questions

What is the IUPAC name of dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid (CID 131720818) is dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid?
The InChIKey is PRWZUCDQQANJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4.C7H8O3S/c23-20-12-18(21(24)26-14-16-7-3-1-4-8-16)11-19(13-20)22(25)27-15-17-9-5-2-6-10-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-13H,14-15,23H2;2-5H,1H3,(H,8,9,10).
What are the key properties of dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid?
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid has a molecular weight of 533.60 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 131720818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).