3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide

C21H22N2O5S2 — CID 162645884

IUPAC3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H22N2O5S2/c1-28-20-13-12-19(29(22,24)25)14-21(20)30(26,27)23(15-17-8-4-2-5-9-17)16-18-10-6-3-7-11-18/h2-14H,15-16H2,1H3,(H2,22,24,25)
InChIKeyFQWYYKJEIKSHRM-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.73
Rot. Bonds8

About 3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide

3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide (PubChem CID 162645884) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide
PubChem CID162645884
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H22N2O5S2/c1-28-20-13-12-19(29(22,24)25)14-21(20)30(26,27)23(15-17-8-4-2-5-9-17)16-18-10-6-3-7-11-18/h2-14H,15-16H2,1H3,(H2,22,24,25)
InChIKeyFQWYYKJEIKSHRM-UHFFFAOYSA-N
XLogP2.73
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide?
The IUPAC name of 3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide (CID 162645884) is 3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide.
What is the SMILES notation for 3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide?
The canonical SMILES for 3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide is COc1ccc(S(N)(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide?
The InChIKey is FQWYYKJEIKSHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-28-20-13-12-19(29(22,24)25)14-21(20)30(26,27)23(15-17-8-4-2-5-9-17)16-18-10-6-3-7-11-18/h2-14H,15-16H2,1H3,(H2,22,24,25).
What are the key properties of 3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide?
3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide has a molecular weight of 446.55 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dibenzyl-4-methoxybenzene-1,3-disulfonamide is sourced from PubChem (CID 162645884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).