methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate

C21H24ClN3O5S — CID 55516493

IUPACmethyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C21H24ClN3O5S/c1-24(2)31(28,29)19-13-14(6-8-16(19)22)20(26)23-17-12-15(21(27)30-3)7-9-18(17)25-10-4-5-11-25/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,23,26)
InChIKeyYZEZFPOWCQZDFF-UHFFFAOYSA-N
MW465.96 g/mol
LogP3.23
Rot. Bonds6

About methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 55516493) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
PubChem CID55516493
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Namemethyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C21H24ClN3O5S/c1-24(2)31(28,29)19-13-14(6-8-16(19)22)20(26)23-17-12-15(21(27)30-3)7-9-18(17)25-10-4-5-11-25/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,23,26)
InChIKeyYZEZFPOWCQZDFF-UHFFFAOYSA-N
XLogP3.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate (CID 55516493) is methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is YZEZFPOWCQZDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-24(2)31(28,29)19-13-14(6-8-16(19)22)20(26)23-17-12-15(21(27)30-3)7-9-18(17)25-10-4-5-11-25/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,23,26).
What are the key properties of methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 465.96 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 55516493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).