methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate

C22H28N2O4S — CID 132665048

IUPACmethyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccc(N3CCCC(C)C3)cc2)c1
InChIInChI=1S/C22H28N2O4S/c1-16-5-4-12-24(15-16)20-10-7-18(8-11-20)14-23-29(26,27)21-13-19(22(25)28-3)9-6-17(21)2/h6-11,13,16,23H,4-5,12,14-15H2,1-3H3
InChIKeyRUCWTGUHZQYZBX-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.50
Rot. Bonds6

About methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate

methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate (PubChem CID 132665048) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate
PubChem CID132665048
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Namemethyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccc(N3CCCC(C)C3)cc2)c1
InChIInChI=1S/C22H28N2O4S/c1-16-5-4-12-24(15-16)20-10-7-18(8-11-20)14-23-29(26,27)21-13-19(22(25)28-3)9-6-17(21)2/h6-11,13,16,23H,4-5,12,14-15H2,1-3H3
InChIKeyRUCWTGUHZQYZBX-UHFFFAOYSA-N
XLogP3.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 132655966
methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate
CID 100724003
4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide
CID 125058439
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 133210812
2,5-dichloro-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 132664382
N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278603
methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate
CID 100515423
N-ethyl-2-methoxy-5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzamide
CID 132673669
methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100698955
methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
CID 170563671

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate (CID 132665048) is methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate is COC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccc(N3CCCC(C)C3)cc2)c1.
What is the InChIKey of methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate?
The InChIKey is RUCWTGUHZQYZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-5-4-12-24(15-16)20-10-7-18(8-11-20)14-23-29(26,27)21-13-19(22(25)28-3)9-6-17(21)2/h6-11,13,16,23H,4-5,12,14-15H2,1-3H3.
What are the key properties of methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate?
methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate has a molecular weight of 416.54 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate is sourced from PubChem (CID 132665048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).