(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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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).