N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane

C21H31NO4S2 — CID 158309223

IUPACN-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane
SMILESCC(O)COCC(Cc1ccc(O)cc1)NC(=O)CCc1ccccc1.S.S
InChIInChI=1S/C21H27NO4.2H2S/c1-16(23)14-26-15-19(13-18-7-10-20(24)11-8-18)22-21(25)12-9-17-5-3-2-4-6-17;;/h2-8,10-11,16,19,23-24H,9,12-15H2,1H3,(H,22,25);2*1H2
InChIKeyGNLVOYFUUFJHAU-UHFFFAOYSA-N
MW425.62 g/mol
LogP2.68
Rot. Bonds10

About N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane

N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane (PubChem CID 158309223) has the molecular formula C21H31NO4S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane.

Molecular Properties

Compound NameN-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane
PubChem CID158309223
Molecular FormulaC21H31NO4S2
Molecular Weight425.62 g/mol
Exact Mass425.17
IUPAC NameN-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane
SMILESCC(O)COCC(Cc1ccc(O)cc1)NC(=O)CCc1ccccc1.S.S
InChIInChI=1S/C21H27NO4.2H2S/c1-16(23)14-26-15-19(13-18-7-10-20(24)11-8-18)22-21(25)12-9-17-5-3-2-4-6-17;;/h2-8,10-11,16,19,23-24H,9,12-15H2,1H3,(H,22,25);2*1H2
InChIKeyGNLVOYFUUFJHAU-UHFFFAOYSA-N
XLogP2.68
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(4-hydroxyphenyl)-3-[(2S)-2-[(2S)-2-hydroxypropoxy]propoxy]propan-2-yl]-3-phenylpropanamide;N-[(2R)-1-(4-hydroxyphenyl)-3-[(2S)-2-[(2R)-2-hydroxypropoxy]propoxy]propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-hydroxyphenyl)-3-[(2R)-2-(2-hydroxypropoxy)propoxy]propan-2-yl]-3-phenylpropanamide
CID 158849151
3-(4-hydroxyphenyl)-N-[1-(2-methylpropoxy)-3-phenylpropan-2-yl]propanamide
CID 58668673
3-(4-hydroxyphenyl)-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]-3-phenylpropan-2-yl]propanamide
CID 11468182
N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide
CID 160961052
N-[(2R)-1-(4-hydroxyphenyl)-3-(1-hydroxypropan-2-yloxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-hydroxyphenyl)-3-(1-hydroxypropan-2-yloxy)propan-2-yl]-3-phenylpropanamide;N-[(2R)-1-(4-hydroxyphenyl)-3-[(2S)-1-hydroxypropan-2-yl]oxypropan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-hydroxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]oxypropan-2-yl]-3-phenylpropanamide
CID 159049169
N-[1-(2-hydroxyethoxy)-3-(4-methylphenyl)propan-2-yl]-3-phenylpropanamide;N-[1-(2-hydroxypropoxy)-3-(4-methylphenyl)propan-2-yl]-3-phenylpropanamide;N-[1-[2-(2-hydroxypropoxy)propoxy]-3-(4-methylphenyl)propan-2-yl]-3-phenylpropanamide;methane
CID 161008606
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 24984495
N-(2,4-dimethylpentan-3-yl)-3-(4-hydroxyphenyl)propanamide
CID 177141881
N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 51948784
[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate
CID 42632624
(2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide
CID 10048115
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[4-(1,2,4-triazol-4-yl)phenyl]propanamide
CID 91639924

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane?
The IUPAC name of N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane (CID 158309223) is N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane.
What is the SMILES notation for N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane?
The canonical SMILES for N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane is CC(O)COCC(Cc1ccc(O)cc1)NC(=O)CCc1ccccc1.S.S.
What is the InChIKey of N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane?
The InChIKey is GNLVOYFUUFJHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4.2H2S/c1-16(23)14-26-15-19(13-18-7-10-20(24)11-8-18)22-21(25)12-9-17-5-3-2-4-6-17;;/h2-8,10-11,16,19,23-24H,9,12-15H2,1H3,(H,22,25);2*1H2.
What are the key properties of N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane?
N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane has a molecular weight of 425.62 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane is sourced from PubChem (CID 158309223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).