1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C16H18N2O6S2 — CID 1168549

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H18N2O6S2/c1-18(2)26(21,22)14-6-4-13(5-7-14)25(19,20)17-10-12-3-8-15-16(9-12)24-11-23-15/h3-9,17H,10-11H2,1-2H3
InChIKeySINDLNUIIIWTBD-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.14
Rot. Bonds6

About 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide

1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 1168549) has the molecular formula C16H18N2O6S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
PubChem CID1168549
Molecular FormulaC16H18N2O6S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H18N2O6S2/c1-18(2)26(21,22)14-6-4-13(5-7-14)25(19,20)17-10-12-3-8-15-16(9-12)24-11-23-15/h3-9,17H,10-11H2,1-2H3
InChIKeySINDLNUIIIWTBD-UHFFFAOYSA-N
XLogP1.14
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-(3,4-Dimethoxyphenyl)ethyl)benzenesulfonamide
CID 748770
N-(1,3-Benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide
CID 591049
N-(1,3-benzodioxol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 852223
N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide
CID 1288666
4-{2-[(3,4-Dimethoxybenzyl)amino]ethyl}benzenesulfonamide
CID 4722332
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
CID 784805
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide
CID 794476
N-(1,3-benzodioxol-5-ylmethyl)-4-isopropylbenzenesulfonamide
CID 802230
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzenesulfonamide
CID 844110
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
CID 892399
N-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethyl]acetamide
CID 1075604

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 1168549) is 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is SINDLNUIIIWTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S2/c1-18(2)26(21,22)14-6-4-13(5-7-14)25(19,20)17-10-12-3-8-15-16(9-12)24-11-23-15/h3-9,17H,10-11H2,1-2H3.
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 398.46 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 1168549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).