N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide

C25H25NO5S — CID 160632054

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide
SMILESCc1cccc(CC(=O)Cc2ccc(C)c(S(=O)(=O)Nc3ccc4c(c3)OCCO4)c2)c1
InChIInChI=1S/C25H25NO5S/c1-17-4-3-5-19(12-17)13-22(27)14-20-7-6-18(2)25(15-20)32(28,29)26-21-8-9-23-24(16-21)31-11-10-30-23/h3-9,12,15-16,26H,10-11,13-14H2,1-2H3
InChIKeyRIARDQAUDGHQIE-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.23
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide (PubChem CID 160632054) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide
PubChem CID160632054
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide
SMILESCc1cccc(CC(=O)Cc2ccc(C)c(S(=O)(=O)Nc3ccc4c(c3)OCCO4)c2)c1
InChIInChI=1S/C25H25NO5S/c1-17-4-3-5-19(12-17)13-22(27)14-20-7-6-18(2)25(15-20)32(28,29)26-21-8-9-23-24(16-21)31-11-10-30-23/h3-9,12,15-16,26H,10-11,13-14H2,1-2H3
InChIKeyRIARDQAUDGHQIE-UHFFFAOYSA-N
XLogP4.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 17496950
N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46799199
N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758954
3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
CID 8822258
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90102064
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]acetamide
CID 110370561
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)propanamide
CID 51276703
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylanilino)acetamide
CID 37467922
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 26712447
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide
CID 112989275
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27761325
N-(3-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758953

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide (CID 160632054) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide is Cc1cccc(CC(=O)Cc2ccc(C)c(S(=O)(=O)Nc3ccc4c(c3)OCCO4)c2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide?
The InChIKey is RIARDQAUDGHQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-17-4-3-5-19(12-17)13-22(27)14-20-7-6-18(2)25(15-20)32(28,29)26-21-8-9-23-24(16-21)31-11-10-30-23/h3-9,12,15-16,26H,10-11,13-14H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide has a molecular weight of 451.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 160632054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).