N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide

C23H22ClN3O5S — CID 55821414

IUPACN-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
SMILESCN(C)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1Cl
InChIInChI=1S/C23H22ClN3O5S/c1-27(2)20-8-6-16(13-19(20)24)25-23(28)15-4-3-5-17(12-15)26-33(29,30)18-7-9-21-22(14-18)32-11-10-31-21/h3-9,12-14,26H,10-11H2,1-2H3,(H,25,28)
InChIKeyBURQCKRLPDQTCI-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.23
Rot. Bonds6

About N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide

N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide (PubChem CID 55821414) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
PubChem CID55821414
Molecular FormulaC23H22ClN3O5S
Molecular Weight487.97 g/mol
Exact Mass487.10
IUPAC NameN-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
SMILESCN(C)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1Cl
InChIInChI=1S/C23H22ClN3O5S/c1-27(2)20-8-6-16(13-19(20)24)25-23(28)15-4-3-5-17(12-15)26-33(29,30)18-7-9-21-22(14-18)32-11-10-31-21/h3-9,12-14,26H,10-11H2,1-2H3,(H,25,28)
InChIKeyBURQCKRLPDQTCI-UHFFFAOYSA-N
XLogP4.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-fluorophenyl)benzamide
CID 29291056
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-sulfamoylphenyl)benzamide
CID 4844447
2-chloro-4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]benzamide
CID 55641489
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 35826812
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methyl-2-pyridinyl)benzamide
CID 35033379
N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24544336
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(phenylsulfamoyl)benzamide
CID 4320437
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]benzene-1,3-dicarboxamide
CID 2113497
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46487765
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318
N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55821292

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide?
The IUPAC name of N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide (CID 55821414) is N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide?
The canonical SMILES for N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide is CN(C)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide?
The InChIKey is BURQCKRLPDQTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c1-27(2)20-8-6-16(13-19(20)24)25-23(28)15-4-3-5-17(12-15)26-33(29,30)18-7-9-21-22(14-18)32-11-10-31-21/h3-9,12-14,26H,10-11H2,1-2H3,(H,25,28).
What are the key properties of N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide?
N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide has a molecular weight of 487.97 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide is sourced from PubChem (CID 55821414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).