N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide

C22H19NO5S — CID 169373081

IUPACN-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)c3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C22H19NO5S/c1-15-5-8-19(9-6-15)29(25,26)23-18-4-2-3-16(13-18)22(24)17-7-10-20-21(14-17)28-12-11-27-20/h2-10,13-14,23H,11-12H2,1H3
InChIKeyLTLSIMUAHMBQTF-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.80
Rot. Bonds5

About N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide

N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 169373081) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID169373081
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)c3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C22H19NO5S/c1-15-5-8-19(9-6-15)29(25,26)23-18-4-2-3-16(13-18)22(24)17-7-10-20-21(14-17)28-12-11-27-20/h2-10,13-14,23H,11-12H2,1H3
InChIKeyLTLSIMUAHMBQTF-UHFFFAOYSA-N
XLogP3.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 46601390
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-methyl-2-pyridinyl)benzamide
CID 35033379
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide
CID 11610879
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-sulfamoylphenyl)benzamide
CID 4844447
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxin-7-yl]benzenesulfonamide
CID 70139059
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-methylbenzenesulfonamide
CID 5094296
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
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
N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 1224198

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide (CID 169373081) is N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)c3ccc4c(c3)OCCO4)c2)cc1.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is LTLSIMUAHMBQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-15-5-8-19(9-6-15)29(25,26)23-18-4-2-3-16(13-18)22(24)17-7-10-20-21(14-17)28-12-11-27-20/h2-10,13-14,23H,11-12H2,1H3.
What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide?
N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 409.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169373081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).