(E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide

C14H19NO4S — CID 106120590

IUPAC(E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide
SMILESCC(O)CCCNC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19NO4S/c1-12(16)6-5-10-15-14(17)9-11-20(18,19)13-7-3-2-4-8-13/h2-4,7-9,11-12,16H,5-6,10H2,1H3,(H,15,17)/b11-9+
InChIKeyASTCNAZNABELRK-PKNBQFBNSA-N
MW297.38 g/mol
LogP1.25
Rot. Bonds7

About (E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide

(E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide (PubChem CID 106120590) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide
PubChem CID106120590
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide
SMILESCC(O)CCCNC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19NO4S/c1-12(16)6-5-10-15-14(17)9-11-20(18,19)13-7-3-2-4-8-13/h2-4,7-9,11-12,16H,5-6,10H2,1H3,(H,15,17)/b11-9+
InChIKeyASTCNAZNABELRK-PKNBQFBNSA-N
XLogP1.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114077
(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
(E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 106156575
(E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385183
N-(4-hydroxypentyl)-4-phenylsulfanylbutanamide
CID 107300336
N-(4-hydroxypentyl)-2-sulfanylbenzamide
CID 106137767
N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine
CID 6383965
(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol
CID 14785606
3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037719
2-amino-N-(4-hydroxypentyl)benzamide
CID 106118828

Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide?
The IUPAC name of (E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide (CID 106120590) is (E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide?
The canonical SMILES for (E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide is CC(O)CCCNC(=O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide?
The InChIKey is ASTCNAZNABELRK-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-12(16)6-5-10-15-14(17)9-11-20(18,19)13-7-3-2-4-8-13/h2-4,7-9,11-12,16H,5-6,10H2,1H3,(H,15,17)/b11-9+.
What are the key properties of (E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide?
(E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide has a molecular weight of 297.38 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide is sourced from PubChem (CID 106120590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).