3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide

C25H28N2O5S — CID 42952135

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide
SMILESO=C(NC1CC2CC1C1CCCC21)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C25H28N2O5S/c28-25(26-22-13-16-12-21(22)20-6-2-5-19(16)20)15-3-1-4-17(11-15)27-33(29,30)18-7-8-23-24(14-18)32-10-9-31-23/h1,3-4,7-8,11,14,16,19-22,27H,2,5-6,9-10,12-13H2,(H,26,28)
InChIKeyNIODIQSZXWQDSZ-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.81
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide (PubChem CID 42952135) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide
PubChem CID42952135
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide
SMILESO=C(NC1CC2CC1C1CCCC21)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C25H28N2O5S/c28-25(26-22-13-16-12-21(22)20-6-2-5-19(16)20)15-3-1-4-17(11-15)27-33(29,30)18-7-8-23-24(14-18)32-10-9-31-23/h1,3-4,7-8,11,14,16,19-22,27H,2,5-6,9-10,12-13H2,(H,26,28)
InChIKeyNIODIQSZXWQDSZ-UHFFFAOYSA-N
XLogP3.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
N-(8-tricyclo[5.2.1.02,6]decanyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43503174
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 18110210
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide
CID 24543594
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methyl-2-pyridinyl)benzamide
CID 35033379
N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 55821414
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide
CID 24549461
3-(methylsulfonylmethyl)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide
CID 43066743
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124741256
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 46601390

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide (CID 42952135) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide is O=C(NC1CC2CC1C1CCCC21)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide?
The InChIKey is NIODIQSZXWQDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c28-25(26-22-13-16-12-21(22)20-6-2-5-19(16)20)15-3-1-4-17(11-15)27-33(29,30)18-7-8-23-24(14-18)32-10-9-31-23/h1,3-4,7-8,11,14,16,19-22,27H,2,5-6,9-10,12-13H2,(H,26,28).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide has a molecular weight of 468.58 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide is sourced from PubChem (CID 42952135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).