N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide

C16H15NO6S — CID 858780

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C16H15NO6S/c1-10(18)13-7-15-16(23-9-22-15)8-14(13)17-24(19,20)12-5-3-11(21-2)4-6-12/h3-8,17H,9H2,1-2H3
InChIKeyWUAJBRFVWIQMSQ-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.43
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide (PubChem CID 858780) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
PubChem CID858780
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C16H15NO6S/c1-10(18)13-7-15-16(23-9-22-15)8-14(13)17-24(19,20)12-5-3-11(21-2)4-6-12/h3-8,17H,9H2,1-2H3
InChIKeyWUAJBRFVWIQMSQ-UHFFFAOYSA-N
XLogP2.43
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-Amino-1,3-benzodioxol-5-yl)ethan-1-one
CID 120000
4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide
CID 2486492
2-{[(4-Fluorophenyl)sulfonyl]amino}-4,5-dimethoxybenzoic acid
CID 1239984
N-(7-Acetyl-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-methylbenzenesulfonamide
CID 1263107
6-Phenyl-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 372269
6-(3-Methoxy-phenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 373169
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 650223
(2E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5878033
2-(4-Ethoxybenzenesulfonamido)-4,5-dimethoxybenzoic acid
CID 2082583
3-((1,3-Dioxaindan-5-yl)sulfamoyl)benzoic acid
CID 2161805
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

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide (CID 858780) is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide?
The InChIKey is WUAJBRFVWIQMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-10(18)13-7-15-16(23-9-22-15)8-14(13)17-24(19,20)12-5-3-11(21-2)4-6-12/h3-8,17H,9H2,1-2H3.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide has a molecular weight of 349.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 858780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).