[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium

C23H26ClN2O4S+ — CID 2222652

IUPAC[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
SMILESCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O4S/c1-29-23-14-19(6-11-22(23)30-16-18-2-7-20(24)8-3-18)15-26-13-12-17-4-9-21(10-5-17)31(25,27)28/h2-11,14,26H,12-13,15-16H2,1H3,(H2,25,27,28)/p+1
InChIKeyUTTIUDCHDUGGQB-UHFFFAOYSA-O
MW461.99 g/mol
LogP2.88
Rot. Bonds10

About [4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium

[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium (PubChem CID 2222652) has the molecular formula C23H26ClN2O4S+ and a molecular weight of 461.99 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
PubChem CID2222652
Molecular FormulaC23H26ClN2O4S+
Molecular Weight461.99 g/mol
Exact Mass461.13
IUPAC Name[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
SMILESCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O4S/c1-29-23-14-19(6-11-22(23)30-16-18-2-7-20(24)8-3-18)15-26-13-12-17-4-9-21(10-5-17)31(25,27)28/h2-11,14,26H,12-13,15-16H2,1H3,(H2,25,27,28)/p+1
InChIKeyUTTIUDCHDUGGQB-UHFFFAOYSA-O
XLogP2.88
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 52.88
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

(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 2223442
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(pyridin-4-ylmethyl)azanium
CID 7228193
2-(2,4-dichlorophenyl)ethyl-[(4-methoxy-3-phenylmethoxyphenyl)methyl]azanium
CID 7418975
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]butan-2-one
CID 82184682
4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 4719664
[(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 2382053
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2215420
[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 2712305
4-[(4-chlorophenyl)methoxy]-3-methoxybenzenecarboximidamide;hydrochloride
CID 82240843
2-(4-chlorophenyl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208437
2-[(4-chlorophenyl)methoxy]-4,5-dimethoxyaniline
CID 83008379
[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(4-methylphenyl)methyl]azanium
CID 8635379

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium?
The IUPAC name of [4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium (CID 2222652) is [4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium.
What is the SMILES notation for [4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium?
The canonical SMILES for [4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium is COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium?
The InChIKey is UTTIUDCHDUGGQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25ClN2O4S/c1-29-23-14-19(6-11-22(23)30-16-18-2-7-20(24)8-3-18)15-26-13-12-17-4-9-21(10-5-17)31(25,27)28/h2-11,14,26H,12-13,15-16H2,1H3,(H2,25,27,28)/p+1.
What are the key properties of [4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium?
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium has a molecular weight of 461.99 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium is sourced from PubChem (CID 2222652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).