N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine

C22H31NO5S — CID 14676142

IUPACN-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine
SMILESCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C22H31NO5S/c1-16(2)29(24,25)22-15-18(10-11-21(22)27-5)14-17(3)23-12-13-28-20-9-7-6-8-19(20)26-4/h6-11,15-17,23H,12-14H2,1-5H3
InChIKeyVYPYIYKIYZCPNX-UHFFFAOYSA-N
MW421.56 g/mol
LogP3.49
Rot. Bonds11

About N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine

N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine (PubChem CID 14676142) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine.

Molecular Properties

Compound NameN-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine
PubChem CID14676142
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC NameN-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine
SMILESCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C22H31NO5S/c1-16(2)29(24,25)22-15-18(10-11-21(22)27-5)14-17(3)23-12-13-28-20-9-7-6-8-19(20)26-4/h6-11,15-17,23H,12-14H2,1-5H3
InChIKeyVYPYIYKIYZCPNX-UHFFFAOYSA-N
XLogP3.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride
CID 74393239
N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
CID 87960691
[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-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
2-methoxy-5-[(2R)-2-(2-phenoxyethylamino)propyl]benzenesulfonamide
CID 96869335
5-[2-[2-(3-fluoro-2-methylphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 67896278
1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid
CID 13178889
5-[2-[2-(3-fluoro-2-methoxyphenoxy)ethylamino]propyl]-2-methoxy-N-methylbenzenesulfonamide
CID 67896034
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
CID 87844412
5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate
CID 57264438
5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide
CID 15034474

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine?
The IUPAC name of N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine (CID 14676142) is N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine.
What is the SMILES notation for N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine?
The canonical SMILES for N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine is COc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(=O)(=O)C(C)C)c1.
What is the InChIKey of N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine?
The InChIKey is VYPYIYKIYZCPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5S/c1-16(2)29(24,25)22-15-18(10-11-21(22)27-5)14-17(3)23-12-13-28-20-9-7-6-8-19(20)26-4/h6-11,15-17,23H,12-14H2,1-5H3.
What are the key properties of N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine?
N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine has a molecular weight of 421.56 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine is sourced from PubChem (CID 14676142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).