2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide

C13H18N2O4S — CID 175563523

IUPAC2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide
SMILESCNC(=O)C(O)=CN[C@@H](C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18N2O4S/c1-9(15-8-12(16)13(17)14-2)10-4-6-11(7-5-10)20(3,18)19/h4-9,15-16H,1-3H3,(H,14,17)/t9-/m0/s1
InChIKeyVJUAIOZCOFFSBU-VIFPVBQESA-N
MW298.36 g/mol
LogP0.89
Rot. Bonds5

About 2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide

2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide (PubChem CID 175563523) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide.

Molecular Properties

Compound Name2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide
PubChem CID175563523
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide
SMILESCNC(=O)C(O)=CN[C@@H](C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18N2O4S/c1-9(15-8-12(16)13(17)14-2)10-4-6-11(7-5-10)20(3,18)19/h4-9,15-16H,1-3H3,(H,14,17)/t9-/m0/s1
InChIKeyVJUAIOZCOFFSBU-VIFPVBQESA-N
XLogP0.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]propanamide
CID 175563500
N-methyl-2-(methylamino)-2-(4-methylsulfonylphenyl)acetamide
CID 82482633
(2R)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide;hydrochloride
CID 119274664
N,N-diethyl-2-[1-(4-methylsulfonylphenyl)ethylamino]acetamide
CID 115576547
3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896729
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 36687848
trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 124782893
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]ethanesulfonamide
CID 94211223
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 94635159

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide?
The IUPAC name of 2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide (CID 175563523) is 2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide.
What is the SMILES notation for 2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide?
The canonical SMILES for 2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide is CNC(=O)C(O)=CN[C@@H](C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide?
The InChIKey is VJUAIOZCOFFSBU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9(15-8-12(16)13(17)14-2)10-4-6-11(7-5-10)20(3,18)19/h4-9,15-16H,1-3H3,(H,14,17)/t9-/m0/s1.
What are the key properties of 2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide?
2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide has a molecular weight of 298.36 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]prop-2-enamide is sourced from PubChem (CID 175563523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).