N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate

C20H29ClN2O6S — CID 87960691

IUPACN-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
SMILESCCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(=O)(=O)NCl)c1.O
InChIInChI=1S/C20H27ClN2O5S.H2O/c1-4-27-17-7-5-6-8-18(17)28-12-11-22-15(2)13-16-9-10-19(26-3)20(14-16)29(24,25)23-21;/h5-10,14-15,22-23H,4,11-13H2,1-3H3;1H2
InChIKeyPZTPBOJYIVRVDT-UHFFFAOYSA-N
MW460.98 g/mol
LogP2.30
Rot. Bonds12

About N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate

N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate (PubChem CID 87960691) has the molecular formula C20H29ClN2O6S and a molecular weight of 460.98 g/mol. Its IUPAC name is N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate.

Molecular Properties

Compound NameN-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
PubChem CID87960691
Molecular FormulaC20H29ClN2O6S
Molecular Weight460.98 g/mol
Exact Mass460.14
IUPAC NameN-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
SMILESCCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(=O)(=O)NCl)c1.O
InChIInChI=1S/C20H27ClN2O5S.H2O/c1-4-27-17-7-5-6-8-18(17)28-12-11-22-15(2)13-16-9-10-19(26-3)20(14-16)29(24,25)23-21;/h5-10,14-15,22-23H,4,11-13H2,1-3H3;1H2
InChIKeyPZTPBOJYIVRVDT-UHFFFAOYSA-N
XLogP2.30
TPSA117.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride
CID 74393239
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine
CID 14676142
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
CID 87844412
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
5-[2-[2-(3-fluoro-2-methoxyphenoxy)ethylamino]propyl]-2-methoxy-N-methylbenzenesulfonamide
CID 67896034
5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid
CID 22157080
2-methoxy-5-[(2R)-2-(2-phenoxyethylamino)propyl]benzenesulfonamide
CID 96869335
2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride
CID 22157065
5-[2-[2-(3-fluoro-2-methylphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 67896278
5-[(2R)-2-[(2-ethoxyphenyl)methoxymethylamino]propyl]-2-methoxybenzenesulfonamide
CID 118527249

Frequently Asked Questions

What is the IUPAC name of N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate?
The IUPAC name of N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate (CID 87960691) is N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate.
What is the SMILES notation for N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate?
The canonical SMILES for N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate is CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(=O)(=O)NCl)c1.O.
What is the InChIKey of N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate?
The InChIKey is PZTPBOJYIVRVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O5S.H2O/c1-4-27-17-7-5-6-8-18(17)28-12-11-22-15(2)13-16-9-10-19(26-3)20(14-16)29(24,25)23-21;/h5-10,14-15,22-23H,4,11-13H2,1-3H3;1H2.
What are the key properties of N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate?
N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate has a molecular weight of 460.98 g/mol, XLogP of 2.30, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate is sourced from PubChem (CID 87960691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).