N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide

C18H21N3O5S — CID 119618127

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2cc3c(cc2N)OCO3)cc1
InChIInChI=1S/C18H21N3O5S/c1-18(2,3)21-27(23,24)12-6-4-11(5-7-12)17(22)20-14-9-16-15(8-13(14)19)25-10-26-16/h4-9,21H,10,19H2,1-3H3,(H,20,22)
InChIKeyDVFXVELKDCMJPR-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.33
Rot. Bonds4

About N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide

N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide (PubChem CID 119618127) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide
PubChem CID119618127
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2cc3c(cc2N)OCO3)cc1
InChIInChI=1S/C18H21N3O5S/c1-18(2,3)21-27(23,24)12-6-4-11(5-7-12)17(22)20-14-9-16-15(8-13(14)19)25-10-26-16/h4-9,21H,10,19H2,1-3H3,(H,20,22)
InChIKeyDVFXVELKDCMJPR-UHFFFAOYSA-N
XLogP2.33
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(tert-butylsulfamoyl)benzamide
CID 29472703
N-(6-amino-1,3-benzodioxol-5-yl)-3,4-dimethylbenzamide
CID 43548296
N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride
CID 119619117
2-[[4-(tert-butylsulfamoyl)benzoyl]amino]-4,5-dimethoxybenzamide
CID 47085140
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxybenzamide
CID 43548158
N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide
CID 79685249
4-(tert-butylsulfamoyl)-N-(5-chloro-2-methylphenyl)benzamide
CID 29411178
N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119618244
N-(6-amino-1,3-benzodioxol-5-yl)-4-[2-(diethylamino)ethoxy]benzamide
CID 119618898
N-(1,3-benzodioxol-5-yl)-4-(methylsulfamoyl)benzamide
CID 27648630
4-(tert-butylsulfamoyl)-N-(2,6-diethylphenyl)benzamide
CID 51310078
N-(6-amino-1,3-benzodioxol-5-yl)-5-methylthiophene-2-carboxamide
CID 43548279

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide (CID 119618127) is N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2cc3c(cc2N)OCO3)cc1.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide?
The InChIKey is DVFXVELKDCMJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-18(2,3)21-27(23,24)12-6-4-11(5-7-12)17(22)20-14-9-16-15(8-13(14)19)25-10-26-16/h4-9,21H,10,19H2,1-3H3,(H,20,22).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide?
N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide has a molecular weight of 391.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide is sourced from PubChem (CID 119618127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).