1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide

C24H24N2O10S2 — CID 43845502

IUPAC1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
SMILESCOc1cc(OC)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H24N2O10S2/c1-31-21-9-22(32-2)24(38(29,30)26-12-16-4-6-18-20(8-16)36-14-34-18)10-23(21)37(27,28)25-11-15-3-5-17-19(7-15)35-13-33-17/h3-10,25-26H,11-14H2,1-2H3
InChIKeyFEVBHIOUDRSZLI-UHFFFAOYSA-N
MW564.59 g/mol
LogP2.12
Rot. Bonds10

About 1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide

1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide (PubChem CID 43845502) has the molecular formula C24H24N2O10S2 and a molecular weight of 564.59 g/mol. Its IUPAC name is 1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
PubChem CID43845502
Molecular FormulaC24H24N2O10S2
Molecular Weight564.59 g/mol
Exact Mass564.09
IUPAC Name1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
SMILESCOc1cc(OC)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H24N2O10S2/c1-31-21-9-22(32-2)24(38(29,30)26-12-16-4-6-18-20(8-16)36-14-34-18)10-23(21)37(27,28)25-11-15-3-5-17-19(7-15)35-13-33-17/h3-10,25-26H,11-14H2,1-2H3
InChIKeyFEVBHIOUDRSZLI-UHFFFAOYSA-N
XLogP2.12
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
CID 45413467
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 110601258
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110780040
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 1294409
N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 46296331
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide
CID 1288488
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 39791888
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-2-methoxybenzenesulfonamide
CID 110601266
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide
CID 6456736
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-ethylbenzenesulfonamide
CID 5011448

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide?
The IUPAC name of 1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide (CID 43845502) is 1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide?
The canonical SMILES for 1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide is COc1cc(OC)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide?
The InChIKey is FEVBHIOUDRSZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O10S2/c1-31-21-9-22(32-2)24(38(29,30)26-12-16-4-6-18-20(8-16)36-14-34-18)10-23(21)37(27,28)25-11-15-3-5-17-19(7-15)35-13-33-17/h3-10,25-26H,11-14H2,1-2H3.
What are the key properties of 1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide?
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide has a molecular weight of 564.59 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide is sourced from PubChem (CID 43845502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).