(2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol

C20H26N2O5S — CID 143151989

IUPAC(2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
SMILESC/C(N)=C/CNc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(O[C@@H](C)CO)c1
InChIInChI=1S/C20H26N2O5S/c1-14(21)8-9-22-16-10-18(26-15(2)13-23)12-19(11-16)27-17-4-6-20(7-5-17)28(3,24)25/h4-8,10-12,15,22-23H,9,13,21H2,1-3H3/b14-8-/t15-/m0/s1
InChIKeyRAGCRIRRBFKWIH-OWTLUSIOSA-N
MW406.50 g/mol
LogP2.92
Rot. Bonds9

About (2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol

(2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol (PubChem CID 143151989) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is (2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
PubChem CID143151989
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name(2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
SMILESC/C(N)=C/CNc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(O[C@@H](C)CO)c1
InChIInChI=1S/C20H26N2O5S/c1-14(21)8-9-22-16-10-18(26-15(2)13-23)12-19(11-16)27-17-4-6-20(7-5-17)28(3,24)25/h4-8,10-12,15,22-23H,9,13,21H2,1-3H3/b14-8-/t15-/m0/s1
InChIKeyRAGCRIRRBFKWIH-OWTLUSIOSA-N
XLogP2.92
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol with MolForge

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Related Compounds

3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
CID 59627783
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
CID 23093083
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,2,5-thiadiazol-3-yl)benzamide
CID 59811571
benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate
CID 59514371
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 11510975
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 23093084
5-ethyl-2-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one
CID 54767444
5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one
CID 123217102

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
The IUPAC name of (2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol (CID 143151989) is (2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol.
What is the SMILES notation for (2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
The canonical SMILES for (2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol is C/C(N)=C/CNc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(O[C@@H](C)CO)c1.
What is the InChIKey of (2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
The InChIKey is RAGCRIRRBFKWIH-OWTLUSIOSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-14(21)8-9-22-16-10-18(26-15(2)13-23)12-19(11-16)27-17-4-6-20(7-5-17)28(3,24)25/h4-8,10-12,15,22-23H,9,13,21H2,1-3H3/b14-8-/t15-/m0/s1.
What are the key properties of (2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
(2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol has a molecular weight of 406.50 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol is sourced from PubChem (CID 143151989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).