1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide

C23H26N2O4S2 — CID 1167043

IUPAC1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C23H26N2O4S2/c1-3-25(19-21-12-8-5-9-13-21)31(28,29)23-16-14-22(15-17-23)30(26,27)24(2)18-20-10-6-4-7-11-20/h4-17H,3,18-19H2,1-2H3
InChIKeyKRPNRCLOIKJLDA-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.72
Rot. Bonds9

About 1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide

1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide (PubChem CID 1167043) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide
PubChem CID1167043
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Name1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C23H26N2O4S2/c1-3-25(19-21-12-8-5-9-13-21)31(28,29)23-16-14-22(15-17-23)30(26,27)24(2)18-20-10-6-4-7-11-20/h4-17H,3,18-19H2,1-2H3
InChIKeyKRPNRCLOIKJLDA-UHFFFAOYSA-N
XLogP3.72
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-ethylbenzenesulfonamide
CID 668950
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 35767176
N-benzyl-4-bromo-N-ethyl-3-methoxybenzenesulfonamide
CID 9267358
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
N-benzyl-3-ethyl-N-methylbenzenesulfonamide
CID 90124269
3-amino-N-benzyl-4-ethyl-N-methylbenzenesulfonamide
CID 43257998
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
N-benzyl-N-ethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 1167021
N-benzyl-4-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-ethylbenzenesulfonamide
CID 3226867
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide (CID 1167043) is 1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of 1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide?
The InChIKey is KRPNRCLOIKJLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-3-25(19-21-12-8-5-9-13-21)31(28,29)23-16-14-22(15-17-23)30(26,27)24(2)18-20-10-6-4-7-11-20/h4-17H,3,18-19H2,1-2H3.
What are the key properties of 1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide?
1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide has a molecular weight of 458.61 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide is sourced from PubChem (CID 1167043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).