methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate

C22H22N2O4S — CID 139369359

IUPACmethyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N(c2cccc3cccnc23)S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H22N2O4S/c1-15-8-10-19(11-9-15)29(26,27)24(18-13-17(14-18)22(25)28-2)20-7-3-5-16-6-4-12-23-21(16)20/h3-12,17-18H,13-14H2,1-2H3
InChIKeyWWFKWCKIUKWFLC-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.69
Rot. Bonds5

About methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate

methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate (PubChem CID 139369359) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate
PubChem CID139369359
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namemethyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N(c2cccc3cccnc23)S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H22N2O4S/c1-15-8-10-19(11-9-15)29(26,27)24(18-13-17(14-18)22(25)28-2)20-7-3-5-16-6-4-12-23-21(16)20/h3-12,17-18H,13-14H2,1-2H3
InChIKeyWWFKWCKIUKWFLC-UHFFFAOYSA-N
XLogP3.69
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate (CID 139369359) is methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate is COC(=O)C1CC(N(c2cccc3cccnc23)S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate?
The InChIKey is WWFKWCKIUKWFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-15-8-10-19(11-9-15)29(26,27)24(18-13-17(14-18)22(25)28-2)20-7-3-5-16-6-4-12-23-21(16)20/h3-12,17-18H,13-14H2,1-2H3.
What are the key properties of methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate?
methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 139369359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).