N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide

C17H17NO5S — CID 1263107

IUPACN-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C)cc1)OCCO2
InChIInChI=1S/C17H17NO5S/c1-11-3-5-13(6-4-11)24(20,21)18-15-10-17-16(22-7-8-23-17)9-14(15)12(2)19/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyMOMQBPCWVHCLPG-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.77
Rot. Bonds4

About N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide

N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide (PubChem CID 1263107) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
PubChem CID1263107
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC NameN-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C)cc1)OCCO2
InChIInChI=1S/C17H17NO5S/c1-11-3-5-13(6-4-11)24(20,21)18-15-10-17-16(22-7-8-23-17)9-14(15)12(2)19/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyMOMQBPCWVHCLPG-UHFFFAOYSA-N
XLogP2.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7-Amino-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)(phenyl)methanone
CID 769176
1-(7-Amino-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
CID 2834221
4-(2,3-Dihydro-benzo[1,4]dioxin-6-ylsulfamoyl)-benzoic acid
CID 861493
(7-Amino-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)(p-tolyl)methanone
CID 715369
2-{[(4-Fluorophenyl)sulfonyl]amino}-4,5-dimethoxybenzoic acid
CID 1239984
2-(4-Ethoxybenzenesulfonamido)-4,5-dimethoxybenzoic acid
CID 2082583
2,3-Dihydro-benzo[1,4]dioxine-6-sulfonic acid (6-acetyl-benzo[1,3]dioxol-5-yl)-amide
CID 648127
Benzene-1,4-disulfonic acid 1-[(6-acetyl-benzo[1,3]dioxol-5-yl)-amide] 4-diethylamide
CID 654034
N-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 769170
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
CID 858777
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
CID 858780
6,7-Dimethoxy-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
CID 16009731

Frequently Asked Questions

What is the IUPAC name of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide (CID 1263107) is N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide is CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C)cc1)OCCO2.
What is the InChIKey of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide?
The InChIKey is MOMQBPCWVHCLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-11-3-5-13(6-4-11)24(20,21)18-15-10-17-16(22-7-8-23-17)9-14(15)12(2)19/h3-6,9-10,18H,7-8H2,1-2H3.
What are the key properties of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide?
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide has a molecular weight of 347.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 1263107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).