(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium

C24H28ClN2O4S+ — CID 2223442

IUPAC(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
SMILESCCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C24H27ClN2O4S/c1-2-30-23-15-20(14-22(25)24(23)31-17-19-6-4-3-5-7-19)16-27-13-12-18-8-10-21(11-9-18)32(26,28)29/h3-11,14-15,27H,2,12-13,16-17H2,1H3,(H2,26,28,29)/p+1
InChIKeyQEKXMFFGXAXIOU-UHFFFAOYSA-O
MW476.02 g/mol
LogP3.27
Rot. Bonds11

About (3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium

(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium (PubChem CID 2223442) has the molecular formula C24H28ClN2O4S+ and a molecular weight of 476.02 g/mol. Its IUPAC name is (3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium.

Molecular Properties

Compound Name(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
PubChem CID2223442
Molecular FormulaC24H28ClN2O4S+
Molecular Weight476.02 g/mol
Exact Mass475.15
IUPAC Name(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
SMILESCCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C24H27ClN2O4S/c1-2-30-23-15-20(14-22(25)24(23)31-17-19-6-4-3-5-7-19)16-27-13-12-18-8-10-21(11-9-18)32(26,28)29/h3-11,14-15,27H,2,12-13,16-17H2,1H3,(H2,26,28,29)/p+1
InChIKeyQEKXMFFGXAXIOU-UHFFFAOYSA-O
XLogP3.27
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17293037
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 2222652
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 7632140
3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
CID 22685956
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-phenylethanamine
CID 4715762
2-[2-chloro-6-ethoxy-4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide
CID 4718653
4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17055605
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17293006
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27279450
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906
3-chloro-5-ethoxy-4-phenylmethoxybenzoyl chloride
CID 91682357
[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 20988973

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium?
The IUPAC name of (3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium (CID 2223442) is (3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium.
What is the SMILES notation for (3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium?
The canonical SMILES for (3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium is CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of (3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium?
The InChIKey is QEKXMFFGXAXIOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27ClN2O4S/c1-2-30-23-15-20(14-22(25)24(23)31-17-19-6-4-3-5-7-19)16-27-13-12-18-8-10-21(11-9-18)32(26,28)29/h3-11,14-15,27H,2,12-13,16-17H2,1H3,(H2,26,28,29)/p+1.
What are the key properties of (3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium?
(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium has a molecular weight of 476.02 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium is sourced from PubChem (CID 2223442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).