[(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium

C18H24ClN2O4S+ — CID 2382053

IUPAC[(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium
SMILESCc1cc(Cl)ccc1OC[C@H](O)C[NH2+]CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H23ClN2O4S/c1-13-10-15(19)4-7-18(13)25-12-16(22)11-21-9-8-14-2-5-17(6-3-14)26(20,23)24/h2-7,10,16,21-22H,8-9,11-12H2,1H3,(H2,20,23,24)/p+1/t16-/m1/s1
InChIKeyGLPZEVOUALLUFT-MRXNPFEDSA-O
MW399.92 g/mol
LogP0.84
Rot. Bonds9

About [(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium

[(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium (PubChem CID 2382053) has the molecular formula C18H24ClN2O4S+ and a molecular weight of 399.92 g/mol. Its IUPAC name is [(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium.

Molecular Properties

Compound Name[(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium
PubChem CID2382053
Molecular FormulaC18H24ClN2O4S+
Molecular Weight399.92 g/mol
Exact Mass399.11
IUPAC Name[(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium
SMILESCc1cc(Cl)ccc1OC[C@H](O)C[NH2+]CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H23ClN2O4S/c1-13-10-15(19)4-7-18(13)25-12-16(22)11-21-9-8-14-2-5-17(6-3-14)26(20,23)24/h2-7,10,16,21-22H,8-9,11-12H2,1H3,(H2,20,23,24)/p+1/t16-/m1/s1
InChIKeyGLPZEVOUALLUFT-MRXNPFEDSA-O
XLogP0.84
TPSA106.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2683015
[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium
CID 2086214
(2S)-1-amino-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 9159069
4-(4-chloro-2-methylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 18074478
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 2222652
4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol
CID 13120346
2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium
CID 2502105
2-(4-chloro-2-methylphenoxy)-N-(2-methyl-5-sulfamoylphenyl)acetamide
CID 3907497
sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate
CID 157108260
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 8017012
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 1294665
(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine
CID 39110054

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium?
The IUPAC name of [(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium (CID 2382053) is [(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium.
What is the SMILES notation for [(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium?
The canonical SMILES for [(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium is Cc1cc(Cl)ccc1OC[C@H](O)C[NH2+]CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium?
The InChIKey is GLPZEVOUALLUFT-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H23ClN2O4S/c1-13-10-15(19)4-7-18(13)25-12-16(22)11-21-9-8-14-2-5-17(6-3-14)26(20,23)24/h2-7,10,16,21-22H,8-9,11-12H2,1H3,(H2,20,23,24)/p+1/t16-/m1/s1.
What are the key properties of [(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium?
[(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium has a molecular weight of 399.92 g/mol, XLogP of 0.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium is sourced from PubChem (CID 2382053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).