methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate

C16H18N2O4S — CID 49454216

IUPACmethyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(C)c2cccnc2)c(C)c1
InChIInChI=1S/C16H18N2O4S/c1-11-9-13(16(19)22-3)6-7-15(11)23(20,21)18-12(2)14-5-4-8-17-10-14/h4-10,12,18H,1-3H3
InChIKeyFDNGFKKORAMZEU-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.22
Rot. Bonds5

About methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate

methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate (PubChem CID 49454216) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate
PubChem CID49454216
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(C)c2cccnc2)c(C)c1
InChIInChI=1S/C16H18N2O4S/c1-11-9-13(16(19)22-3)6-7-15(11)23(20,21)18-12(2)14-5-4-8-17-10-14/h4-10,12,18H,1-3H3
InChIKeyFDNGFKKORAMZEU-UHFFFAOYSA-N
XLogP2.22
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4,5-trimethyl-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 71954745
N-[4-methyl-3-(1-pyridin-3-ylethylsulfamoyl)phenyl]acetamide
CID 47007924
4-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]benzamide
CID 92520306
2-fluoro-4,5-dimethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 35312001
2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 95310179
methyl 3-methyl-4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]benzoate
CID 86780365
methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate
CID 43684479
5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 81391806
3-hydroxy-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 81258843
3-amino-2,5-dimethyl-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 79885270
2,3-dichloro-N-[(1R)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 40673104
3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
CID 43523805

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate?
The IUPAC name of methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate (CID 49454216) is methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NC(C)c2cccnc2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate?
The InChIKey is FDNGFKKORAMZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11-9-13(16(19)22-3)6-7-15(11)23(20,21)18-12(2)14-5-4-8-17-10-14/h4-10,12,18H,1-3H3.
What are the key properties of methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate?
methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate has a molecular weight of 334.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate is sourced from PubChem (CID 49454216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).