(4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

C23H29N3O5S — CID 27352639

IUPAC(4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C23H29N3O5S/c1-3-26(4-2)32(29,30)19-11-12-21(25-13-5-6-14-25)20(15-19)23(28)31-16-17-7-9-18(10-8-17)22(24)27/h7-12,15H,3-6,13-14,16H2,1-2H3,(H2,24,27)
InChIKeyIJBNLLDDMYJZQT-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.77
Rot. Bonds9

About (4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

(4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 27352639) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
PubChem CID27352639
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name(4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C23H29N3O5S/c1-3-26(4-2)32(29,30)19-11-12-21(25-13-5-6-14-25)20(15-19)23(28)31-16-17-7-9-18(10-8-17)22(24)27/h7-12,15H,3-6,13-14,16H2,1-2H3,(H2,24,27)
InChIKeyIJBNLLDDMYJZQT-UHFFFAOYSA-N
XLogP2.77
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 2626484
(3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 55634329
[2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543701
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543719
N-(2-amino-2-oxoethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 9276846
(3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 31878076
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 42970985
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 4590722
oxan-2-ylmethyl 5-(diethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 55358452
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543682
(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837320
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of (4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (CID 27352639) is (4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for (4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for (4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of (4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The InChIKey is IJBNLLDDMYJZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-3-26(4-2)32(29,30)19-11-12-21(25-13-5-6-14-25)20(15-19)23(28)31-16-17-7-9-18(10-8-17)22(24)27/h7-12,15H,3-6,13-14,16H2,1-2H3,(H2,24,27).
What are the key properties of (4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
(4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 459.57 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 27352639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).