methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate

C20H22N2O5S — CID 43069472

IUPACmethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H22N2O5S/c1-14-6-5-7-17(19(23)22-12-3-4-13-22)18(14)21-28(25,26)16-10-8-15(9-11-16)20(24)27-2/h5-11,21H,3-4,12-13H2,1-2H3
InChIKeyBZLKVNGHMHIKTQ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.82
Rot. Bonds5

About methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate

methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate (PubChem CID 43069472) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate
PubChem CID43069472
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namemethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H22N2O5S/c1-14-6-5-7-17(19(23)22-12-3-4-13-22)18(14)21-28(25,26)16-10-8-15(9-11-16)20(24)27-2/h5-11,21H,3-4,12-13H2,1-2H3
InChIKeyBZLKVNGHMHIKTQ-UHFFFAOYSA-N
XLogP2.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 43069430
dimethyl 2-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 43069411
2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 43069593
2,3,5,6-tetramethyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 43069442
4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 43069459
2,3,4-trifluoro-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 43069416
2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid
CID 43069576
4-chloro-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 39837850
methyl 2-[(4-fluorophenyl)sulfonylamino]-3-methylbenzoate
CID 22633909
N-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 18108586
methyl 4-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946370
N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 43069476

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate (CID 43069472) is methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)N2CCCC2)cc1.
What is the InChIKey of methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate?
The InChIKey is BZLKVNGHMHIKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-14-6-5-7-17(19(23)22-12-3-4-13-22)18(14)21-28(25,26)16-10-8-15(9-11-16)20(24)27-2/h5-11,21H,3-4,12-13H2,1-2H3.
What are the key properties of methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate?
methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 43069472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).