3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid

C22H32N2O4S — CID 88812195

IUPAC3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid
SMILESCCOc1c(C)cc(N(CC)CC)cc1N(CC)Cc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C22H32N2O4S/c1-6-23(7-2)19-13-17(5)22(28-9-4)21(15-19)24(8-3)16-18-11-10-12-20(14-18)29(25,26)27/h10-15H,6-9,16H2,1-5H3,(H,25,26,27)
InChIKeyLLFJJDWLQMBXPO-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.51
Rot. Bonds10

About 3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid

3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid (PubChem CID 88812195) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is 3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid
PubChem CID88812195
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid
SMILESCCOc1c(C)cc(N(CC)CC)cc1N(CC)Cc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C22H32N2O4S/c1-6-23(7-2)19-13-17(5)22(28-9-4)21(15-19)24(8-3)16-18-11-10-12-20(14-18)29(25,26)27/h10-15H,6-9,16H2,1-5H3,(H,25,26,27)
InChIKeyLLFJJDWLQMBXPO-UHFFFAOYSA-N
XLogP4.51
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid
CID 21418904
sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
CID 54607511
2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid
CID 88812266
3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid
CID 163437734
[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium
CID 134189851
3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
CID 101317585
3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
CID 89077880
disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid
CID 57413636
3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
CID 88811425
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 59931742
[4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium
CID 58253051

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid?
The IUPAC name of 3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid (CID 88812195) is 3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid?
The canonical SMILES for 3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid is CCOc1c(C)cc(N(CC)CC)cc1N(CC)Cc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid?
The InChIKey is LLFJJDWLQMBXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-6-23(7-2)19-13-17(5)22(28-9-4)21(15-19)24(8-3)16-18-11-10-12-20(14-18)29(25,26)27/h10-15H,6-9,16H2,1-5H3,(H,25,26,27).
What are the key properties of 3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid?
3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid has a molecular weight of 420.58 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid is sourced from PubChem (CID 88812195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).