1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide

C19H22N2O7S2 — CID 645971

IUPAC1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C19H22N2O7S2/c1-4-12(2)20-29(23,24)14-5-7-15(8-6-14)30(25,26)21-17-10-19-18(27-11-28-19)9-16(17)13(3)22/h5-10,12,20-21H,4,11H2,1-3H3
InChIKeyWKAQWXJHDBABNO-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.50
Rot. Bonds8

About 1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide

1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide (PubChem CID 645971) has the molecular formula C19H22N2O7S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide
PubChem CID645971
Molecular FormulaC19H22N2O7S2
Molecular Weight454.53 g/mol
Exact Mass454.09
IUPAC Name1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C19H22N2O7S2/c1-4-12(2)20-29(23,24)14-5-7-15(8-6-14)30(25,26)21-17-10-19-18(27-11-28-19)9-16(17)13(3)22/h5-10,12,20-21H,4,11H2,1-3H3
InChIKeyWKAQWXJHDBABNO-UHFFFAOYSA-N
XLogP2.50
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide with MolForge

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Related Compounds

4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide
CID 2486492
N-(7-Acetyl-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-methylbenzenesulfonamide
CID 1263107
(2E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5878033
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-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
CID 858777
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
CID 858780
N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-[(4-methylphenyl)sulfonyl]benzenecarboximidamide
CID 6257780
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide
CID 858779
3-(6-Acetyl-benzo[1,3]dioxol-5-ylsulfamoyl)-benzoic acid
CID 1448336
N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 858778
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide
CID 1448335

Frequently Asked Questions

What is the IUPAC name of 1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide (CID 645971) is 1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide is CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1.
What is the InChIKey of 1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide?
The InChIKey is WKAQWXJHDBABNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S2/c1-4-12(2)20-29(23,24)14-5-7-15(8-6-14)30(25,26)21-17-10-19-18(27-11-28-19)9-16(17)13(3)22/h5-10,12,20-21H,4,11H2,1-3H3.
What are the key properties of 1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide?
1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide has a molecular weight of 454.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-acetyl-1,3-benzodioxol-5-yl)-4-N-butan-2-ylbenzene-1,4-disulfonamide is sourced from PubChem (CID 645971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).