5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide

C21H29FN2O5S — CID 15034474

IUPAC5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1OCCCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C21H29FN2O5S/c1-15(12-16-6-8-19(28-3)21(13-16)30(23,25)26)24-10-4-5-11-29-20-14-17(22)7-9-18(20)27-2/h6-9,13-15,24H,4-5,10-12H2,1-3H3,(H2,23,25,26)
InChIKeyVPDHKEJVWJGIIN-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.87
Rot. Bonds12

About 5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide

5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide (PubChem CID 15034474) has the molecular formula C21H29FN2O5S and a molecular weight of 440.54 g/mol. Its IUPAC name is 5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide
PubChem CID15034474
Molecular FormulaC21H29FN2O5S
Molecular Weight440.54 g/mol
Exact Mass440.18
IUPAC Name5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1OCCCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C21H29FN2O5S/c1-15(12-16-6-8-19(28-3)21(13-16)30(23,25)26)24-10-4-5-11-29-20-14-17(22)7-9-18(20)27-2/h6-9,13-15,24H,4-5,10-12H2,1-3H3,(H2,23,25,26)
InChIKeyVPDHKEJVWJGIIN-UHFFFAOYSA-N
XLogP2.87
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
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
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride
CID 74393239
2-methoxy-5-[(2R)-2-(2-phenoxyethylamino)propyl]benzenesulfonamide
CID 96869335
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-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid
CID 22157080
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
CID 87844412
5-[2-(benzylamino)propyl]-2-methoxybenzenesulfonamide
CID 10382246
3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid
CID 22157052

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide (CID 15034474) is 5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide is COc1ccc(F)cc1OCCCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide?
The InChIKey is VPDHKEJVWJGIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O5S/c1-15(12-16-6-8-19(28-3)21(13-16)30(23,25)26)24-10-4-5-11-29-20-14-17(22)7-9-18(20)27-2/h6-9,13-15,24H,4-5,10-12H2,1-3H3,(H2,23,25,26).
What are the key properties of 5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide?
5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide has a molecular weight of 440.54 g/mol, XLogP of 2.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 15034474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).