N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide

C19H21N5O5S — CID 53064465

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N5O5S/c1-23(2)30(26,27)14-4-5-16-15(10-14)21-22-24(16)8-7-19(25)20-11-13-3-6-17-18(9-13)29-12-28-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,25)
InChIKeyOATPRCRGXKKCTC-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.12
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide (PubChem CID 53064465) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide
PubChem CID53064465
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N5O5S/c1-23(2)30(26,27)14-4-5-16-15(10-14)21-22-24(16)8-7-19(25)20-11-13-3-6-17-18(9-13)29-12-28-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,25)
InChIKeyOATPRCRGXKKCTC-UHFFFAOYSA-N
XLogP1.12
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064515
N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide
CID 53051729
4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 53077736
3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(2-fluorophenyl)propanamide
CID 53064456
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide
CID 23250885
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 27658888
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 35322727
1-[3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanoyl]piperidine-4-carboxamide
CID 53064458
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-sulfamoylphenyl)propanamide
CID 24539703
N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide
CID 112992858

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide (CID 53064465) is N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide is CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide?
The InChIKey is OATPRCRGXKKCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-23(2)30(26,27)14-4-5-16-15(10-14)21-22-24(16)8-7-19(25)20-11-13-3-6-17-18(9-13)29-12-28-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide has a molecular weight of 431.47 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide is sourced from PubChem (CID 53064465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).