4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide

C24H34N2O6S2 — CID 3189852

IUPAC4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCOc1ccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1
InChIInChI=1S/C24H34N2O6S2/c1-4-25(5-2)33(27,28)23-13-15-24(16-14-23)34(29,30)26(19-22-8-7-17-32-22)18-20-9-11-21(12-10-20)31-6-3/h9-16,22H,4-8,17-19H2,1-3H3
InChIKeyXUHLRSZMLLGYEX-UHFFFAOYSA-N
MW510.68 g/mol
LogP3.49
Rot. Bonds12

About 4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide

4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 3189852) has the molecular formula C24H34N2O6S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is 4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID3189852
Molecular FormulaC24H34N2O6S2
Molecular Weight510.68 g/mol
Exact Mass510.19
IUPAC Name4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCOc1ccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1
InChIInChI=1S/C24H34N2O6S2/c1-4-25(5-2)33(27,28)23-13-15-24(16-14-23)34(29,30)26(19-22-8-7-17-32-22)18-20-9-11-21(12-10-20)31-6-3/h9-16,22H,4-8,17-19H2,1-3H3
InChIKeyXUHLRSZMLLGYEX-UHFFFAOYSA-N
XLogP3.49
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1176687
4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98100751
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
CID 25410526
4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 94078433
4-ethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 55386619
2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46098014
3-cyano-N-ethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 94198707
N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 39965123
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
N-ethyl-2-(methylamino)-N-(oxolan-2-ylmethyl)pyridine-4-sulfonamide
CID 62157823
N-ethyl-N-(oxolan-2-ylmethyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 61435584

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide (CID 3189852) is 4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide is CCOc1ccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1.
What is the InChIKey of 4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is XUHLRSZMLLGYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6S2/c1-4-25(5-2)33(27,28)23-13-15-24(16-14-23)34(29,30)26(19-22-8-7-17-32-22)18-20-9-11-21(12-10-20)31-6-3/h9-16,22H,4-8,17-19H2,1-3H3.
What are the key properties of 4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 510.68 g/mol, XLogP of 3.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 3189852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).