(E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide

C14H19NO4S2 — CID 106156575

IUPAC(E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
SMILESCSC(CO)C(C)NC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19NO4S2/c1-11(13(10-16)20-2)15-14(17)8-9-21(18,19)12-6-4-3-5-7-12/h3-9,11,13,16H,10H2,1-2H3,(H,15,17)/b9-8+
InChIKeyUDFMJSBRPMZSBB-CMDGGOBGSA-N
MW329.44 g/mol
LogP1.20
Rot. Bonds7

About (E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide

(E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide (PubChem CID 106156575) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
PubChem CID106156575
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name(E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
SMILESCSC(CO)C(C)NC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19NO4S2/c1-11(13(10-16)20-2)15-14(17)8-9-21(18,19)12-6-4-3-5-7-12/h3-9,11,13,16H,10H2,1-2H3,(H,15,17)/b9-8+
InChIKeyUDFMJSBRPMZSBB-CMDGGOBGSA-N
XLogP1.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 103867183
(E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide
CID 106120590
(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 103867123
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methylbut-2-enamide
CID 103798990
(E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 103798984
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-phenoxybutanamide
CID 103801268
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798809
(E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide
CID 114618691
methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate
CID 43623308
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(phenylcarbamoylamino)acetamide
CID 103867138
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenoxybutanamide
CID 103801212
2-(2-chlorophenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103798755

Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide (CID 106156575) is (E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide is CSC(CO)C(C)NC(=O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The InChIKey is UDFMJSBRPMZSBB-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-11(13(10-16)20-2)15-14(17)8-9-21(18,19)12-6-4-3-5-7-12/h3-9,11,13,16H,10H2,1-2H3,(H,15,17)/b9-8+.
What are the key properties of (E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
(E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide has a molecular weight of 329.44 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 106156575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).