1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol

C14H17NO4S2 — CID 64698405

IUPAC1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol
SMILESNCc1ccc(OCC(O)CS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C14H17NO4S2/c15-8-11-3-5-13(6-4-11)19-9-12(16)10-21(17,18)14-2-1-7-20-14/h1-7,12,16H,8-10,15H2
InChIKeyXQGXSHAPKIVKJO-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.42
Rot. Bonds7

About 1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol

1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol (PubChem CID 64698405) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol
PubChem CID64698405
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Name1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol
SMILESNCc1ccc(OCC(O)CS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C14H17NO4S2/c15-8-11-3-5-13(6-4-11)19-9-12(16)10-21(17,18)14-2-1-7-20-14/h1-7,12,16H,8-10,15H2
InChIKeyXQGXSHAPKIVKJO-UHFFFAOYSA-N
XLogP1.42
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiophene-2-sulfonamide
CID 6930511
1-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanamine
CID 64645393
1-[4-(aminomethyl)phenoxy]-3-(2-methylphenoxy)propan-2-ol
CID 43531505
1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol
CID 81328669
2-hydroxy-3-phenoxypropane-1-sulfonic acid
CID 10149155
1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol
CID 18081693
1-[4-(aminomethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 43253320
1-[4-(aminomethyl)phenoxy]-3-(2-propoxyethoxy)propan-2-ol
CID 63685060
1-[4-(aminomethyl)phenoxy]-3-(2-ethoxyethoxy)propan-2-ol
CID 43531533
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 34178474
1-[4-(aminomethyl)phenoxy]-3-[methyl(pentyl)amino]propan-2-ol
CID 43294523
1-(4-methoxyphenyl)-N-methyl-2-thiophen-2-ylsulfonylethanamine
CID 64645996

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol?
The IUPAC name of 1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol (CID 64698405) is 1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol.
What is the SMILES notation for 1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol?
The canonical SMILES for 1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol is NCc1ccc(OCC(O)CS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol?
The InChIKey is XQGXSHAPKIVKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S2/c15-8-11-3-5-13(6-4-11)19-9-12(16)10-21(17,18)14-2-1-7-20-14/h1-7,12,16H,8-10,15H2.
What are the key properties of 1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol?
1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol has a molecular weight of 327.43 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol is sourced from PubChem (CID 64698405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).