(E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide

C14H14N2O3S — CID 106385183

IUPAC(E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/S(=O)(=O)c1ccccc1)NCc1cc[nH]c1
InChIInChI=1S/C14H14N2O3S/c17-14(16-11-12-6-8-15-10-12)7-9-20(18,19)13-4-2-1-3-5-13/h1-10,15H,11H2,(H,16,17)/b9-7+
InChIKeyIIDXXGJENAYDJS-VQHVLOKHSA-N
MW290.34 g/mol
LogP1.62
Rot. Bonds5

About (E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide

(E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide (PubChem CID 106385183) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
PubChem CID106385183
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/S(=O)(=O)c1ccccc1)NCc1cc[nH]c1
InChIInChI=1S/C14H14N2O3S/c17-14(16-11-12-6-8-15-10-12)7-9-20(18,19)13-4-2-1-3-5-13/h1-10,15H,11H2,(H,16,17)/b9-7+
InChIKeyIIDXXGJENAYDJS-VQHVLOKHSA-N
XLogP1.62
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
3-methyl-N-(1H-pyrrol-3-ylmethyl)but-2-enamide
CID 106385306
(E)-3-(4-aminophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 114181941
3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114077
(E)-3-(4-methylphenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385593
(E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385811
(E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide
CID 106120590
(E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 106385586
3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide
CID 114182107
(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
CID 19831534
(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385535

Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide (CID 106385183) is (E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide is O=C(/C=C/S(=O)(=O)c1ccccc1)NCc1cc[nH]c1.
What is the InChIKey of (E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide?
The InChIKey is IIDXXGJENAYDJS-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-14(16-11-12-6-8-15-10-12)7-9-20(18,19)13-4-2-1-3-5-13/h1-10,15H,11H2,(H,16,17)/b9-7+.
What are the key properties of (E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide?
(E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide has a molecular weight of 290.34 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 106385183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).