methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate

C23H28ClN3O5S — CID 55515076

IUPACmethyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c1
InChIInChI=1S/C23H28ClN3O5S/c1-23(2,3)26-33(30,31)20-14-15(7-9-17(20)24)21(28)25-18-13-16(22(29)32-4)8-10-19(18)27-11-5-6-12-27/h7-10,13-14,26H,5-6,11-12H2,1-4H3,(H,25,28)
InChIKeyBKELAIQCCKXNJD-UHFFFAOYSA-N
MW494.01 g/mol
LogP4.06
Rot. Bonds6

About methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 55515076) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate
PubChem CID55515076
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Namemethyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c1
InChIInChI=1S/C23H28ClN3O5S/c1-23(2,3)26-33(30,31)20-14-15(7-9-17(20)24)21(28)25-18-13-16(22(29)32-4)8-10-19(18)27-11-5-6-12-27/h7-10,13-14,26H,5-6,11-12H2,1-4H3,(H,25,28)
InChIKeyBKELAIQCCKXNJD-UHFFFAOYSA-N
XLogP4.06
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate (CID 55515076) is methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c1.
What is the InChIKey of methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is BKELAIQCCKXNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-23(2,3)26-33(30,31)20-14-15(7-9-17(20)24)21(28)25-18-13-16(22(29)32-4)8-10-19(18)27-11-5-6-12-27/h7-10,13-14,26H,5-6,11-12H2,1-4H3,(H,25,28).
What are the key properties of methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 494.01 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 55515076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).