(4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate

C32H36N2O6S — CID 87590892

IUPAC(4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCCOCC(=O)OS(=O)(=O)c4ccc(C)cc4)cc23)cc1
InChIInChI=1S/C32H36N2O6S/c1-21(2)17-30-28(19-33)32(24-9-5-22(3)6-10-24)27-18-25(11-14-29(27)34-30)39-16-15-38-20-31(35)40-41(36,37)26-12-7-23(4)8-13-26/h5-14,18,21H,15-17,19-20,33H2,1-4H3
InChIKeyYNULLINSWNRPSU-UHFFFAOYSA-N
MW576.72 g/mol
LogP5.50
Rot. Bonds12

About (4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate

(4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate (PubChem CID 87590892) has the molecular formula C32H36N2O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate
PubChem CID87590892
Molecular FormulaC32H36N2O6S
Molecular Weight576.72 g/mol
Exact Mass576.23
IUPAC Name(4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCCOCC(=O)OS(=O)(=O)c4ccc(C)cc4)cc23)cc1
InChIInChI=1S/C32H36N2O6S/c1-21(2)17-30-28(19-33)32(24-9-5-22(3)6-10-24)27-18-25(11-14-29(27)34-30)39-16-15-38-20-31(35)40-41(36,37)26-12-7-23(4)8-13-26/h5-14,18,21H,15-17,19-20,33H2,1-4H3
InChIKeyYNULLINSWNRPSU-UHFFFAOYSA-N
XLogP5.50
TPSA117.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate?
The IUPAC name of (4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate (CID 87590892) is (4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate.
What is the SMILES notation for (4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate?
The canonical SMILES for (4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate is Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCCOCC(=O)OS(=O)(=O)c4ccc(C)cc4)cc23)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate?
The InChIKey is YNULLINSWNRPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6S/c1-21(2)17-30-28(19-33)32(24-9-5-22(3)6-10-24)27-18-25(11-14-29(27)34-30)39-16-15-38-20-31(35)40-41(36,37)26-12-7-23(4)8-13-26/h5-14,18,21H,15-17,19-20,33H2,1-4H3.
What are the key properties of (4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate?
(4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate has a molecular weight of 576.72 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate is sourced from PubChem (CID 87590892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).