3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide

C15H14N2O3S — CID 115478319

IUPAC3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
SMILESNC(=O)c1ccc(Sc2ccc3c(c2)OCCO3)c(N)c1
InChIInChI=1S/C15H14N2O3S/c16-11-7-9(15(17)18)1-4-14(11)21-10-2-3-12-13(8-10)20-6-5-19-12/h1-4,7-8H,5-6,16H2,(H2,17,18)
InChIKeyXSXFDPKAMUVATC-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.29
Rot. Bonds3

About 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide

3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide (PubChem CID 115478319) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide.

Molecular Properties

Compound Name3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
PubChem CID115478319
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
SMILESNC(=O)c1ccc(Sc2ccc3c(c2)OCCO3)c(N)c1
InChIInChI=1S/C15H14N2O3S/c16-11-7-9(15(17)18)1-4-14(11)21-10-2-3-12-13(8-10)20-6-5-19-12/h1-4,7-8H,5-6,16H2,(H2,17,18)
InChIKeyXSXFDPKAMUVATC-UHFFFAOYSA-N
XLogP2.29
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478265
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115478707
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
CID 115479688
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone
CID 9111991
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115936010
1-[4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanone
CID 82954033
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
CID 115478329

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide?
The IUPAC name of 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide (CID 115478319) is 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide.
What is the SMILES notation for 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide?
The canonical SMILES for 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide is NC(=O)c1ccc(Sc2ccc3c(c2)OCCO3)c(N)c1.
What is the InChIKey of 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide?
The InChIKey is XSXFDPKAMUVATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c16-11-7-9(15(17)18)1-4-14(11)21-10-2-3-12-13(8-10)20-6-5-19-12/h1-4,7-8H,5-6,16H2,(H2,17,18).
What are the key properties of 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide?
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide has a molecular weight of 302.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide is sourced from PubChem (CID 115478319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).