5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide

C21H31N5O3S — CID 78780901

IUPAC5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C21H31N5O3S/c1-3-26(4-2)30(28,29)18-8-9-20(25-13-5-6-14-25)19(16-18)21(27)23-10-7-12-24-15-11-22-17-24/h8-9,11,15-17H,3-7,10,12-14H2,1-2H3,(H,23,27)
InChIKeyMUDCAGJPCGIHIE-UHFFFAOYSA-N
MW433.58 g/mol
LogP2.33
Rot. Bonds10

About 5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide

5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 78780901) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is 5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID78780901
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C21H31N5O3S/c1-3-26(4-2)30(28,29)18-8-9-20(25-13-5-6-14-25)19(16-18)21(27)23-10-7-12-24-15-11-22-17-24/h8-9,11,15-17H,3-7,10,12-14H2,1-2H3,(H,23,27)
InChIKeyMUDCAGJPCGIHIE-UHFFFAOYSA-N
XLogP2.33
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(diethylsulfamoyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 37424773
5-(diethylsulfamoyl)-N-[2-(ethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 119505891
5-(diethylsulfamoyl)-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 51159074
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 55993412
5-(diethylsulfamoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 9277220
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 78780942
5-(diethylsulfamoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)-2-pyrrolidin-1-ylbenzamide
CID 55961559
N-(2-aminoethyl)-5-(diethylsulfamoyl)-2-morpholin-4-ylbenzamide;hydrochloride
CID 119383889
N-(2-aminoethyl)-5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzamide
CID 119384344
N-(3-imidazol-1-ylpropyl)-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 3505589
2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide
CID 71689441
5-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylbenzamide
CID 112764899

Frequently Asked Questions

What is the IUPAC name of 5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide (CID 78780901) is 5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide is CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCCCn2ccnc2)c1.
What is the InChIKey of 5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is MUDCAGJPCGIHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-3-26(4-2)30(28,29)18-8-9-20(25-13-5-6-14-25)19(16-18)21(27)23-10-7-12-24-15-11-22-17-24/h8-9,11,15-17H,3-7,10,12-14H2,1-2H3,(H,23,27).
What are the key properties of 5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide?
5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 433.58 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 78780901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).