3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide

C25H26N2O5S — CID 46601390

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)c1
InChIInChI=1S/C25H26N2O5S/c1-16-7-8-17(2)22(13-16)18(3)26-25(28)19-5-4-6-20(14-19)27-33(29,30)21-9-10-23-24(15-21)32-12-11-31-23/h4-10,13-15,18,27H,11-12H2,1-3H3,(H,26,28)
InChIKeyKSERJBWFOKYRQI-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.37
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide (PubChem CID 46601390) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
PubChem CID46601390
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)c1
InChIInChI=1S/C25H26N2O5S/c1-16-7-8-17(2)22(13-16)18(3)26-25(28)19-5-4-6-20(14-19)27-33(29,30)21-9-10-23-24(15-21)32-12-11-31-23/h4-10,13-15,18,27H,11-12H2,1-3H3,(H,26,28)
InChIKeyKSERJBWFOKYRQI-UHFFFAOYSA-N
XLogP4.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide
CID 24543594
N-[1-(2-methylphenyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 132663234
N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169373081
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methyl-2-pyridinyl)benzamide
CID 35033379
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 133165148
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-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide
CID 55579514
3-[(4-methylphenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 19062382
N-[1-(2,4-difluorophenyl)ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 24635649
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 18110210
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27761325

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide (CID 46601390) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide is Cc1ccc(C)c(C(C)NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide?
The InChIKey is KSERJBWFOKYRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-16-7-8-17(2)22(13-16)18(3)26-25(28)19-5-4-6-20(14-19)27-33(29,30)21-9-10-23-24(15-21)32-12-11-31-23/h4-10,13-15,18,27H,11-12H2,1-3H3,(H,26,28).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide has a molecular weight of 466.56 g/mol, XLogP of 4.37, 6 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-[1-(2,5-dimethylphenyl)ethyl]benzamide is sourced from PubChem (CID 46601390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).