N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide

C24H31N3O5S — CID 46613014

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N(C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H31N3O5S/c1-4-27(5-2)33(29,30)19-9-10-21(26-12-6-7-13-26)20(15-19)24(28)25(3)16-18-8-11-22-23(14-18)32-17-31-22/h8-11,14-15H,4-7,12-13,16-17H2,1-3H3
InChIKeyIOKKSDKHMIEGAL-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.32
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide (PubChem CID 46613014) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide
PubChem CID46613014
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N(C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H31N3O5S/c1-4-27(5-2)33(29,30)19-9-10-21(26-12-6-7-13-26)20(15-19)24(28)25(3)16-18-8-11-22-23(14-18)32-17-31-22/h8-11,14-15H,4-7,12-13,16-17H2,1-3H3
InChIKeyIOKKSDKHMIEGAL-UHFFFAOYSA-N
XLogP3.32
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 4590722
N-benzyl-5-(dimethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide
CID 29200489
5-(dimethylsulfamoyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-piperidin-1-ylbenzamide
CID 55364063
5-(dimethylsulfamoyl)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 51149690
5-(dimethylsulfamoyl)-N-methyl-2-pyrrolidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 37491987
N-[(5-chlorothiophen-2-yl)methyl]-5-(diethylsulfamoyl)-N-methyl-2-morpholin-4-ylbenzamide
CID 55360763
3-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
CID 8751965
5-(diethylsulfamoyl)-N-[2-(ethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 119505891
N-(2-amino-2-oxoethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 9276846
5-(diethylsulfamoyl)-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 51159074
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-benzyl-5-(dimethylsulfamoyl)-N-ethyl-2-piperidin-1-ylbenzamide
CID 16560694

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide (CID 46613014) is N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide is CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N(C)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is IOKKSDKHMIEGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-4-27(5-2)33(29,30)19-9-10-21(26-12-6-7-13-26)20(15-19)24(28)25(3)16-18-8-11-22-23(14-18)32-17-31-22/h8-11,14-15H,4-7,12-13,16-17H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 473.60 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 46613014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).