(E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide

C14H14N2O3S — CID 11558345

IUPAC(E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)n2ccc(/C=C/C(N)=O)c2)cc1
InChIInChI=1S/C14H14N2O3S/c1-11-2-5-13(6-3-11)20(18,19)16-9-8-12(10-16)4-7-14(15)17/h2-10H,1H3,(H2,15,17)/b7-4+
InChIKeyWJZYYKJJZXDXFX-QPJJXVBHSA-N
MW290.34 g/mol
LogP1.53
Rot. Bonds4

About (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide

(E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 11558345) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID11558345
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)n2ccc(/C=C/C(N)=O)c2)cc1
InChIInChI=1S/C14H14N2O3S/c1-11-2-5-13(6-3-11)20(18,19)16-9-8-12(10-16)4-7-14(15)17/h2-10H,1H3,(H2,15,17)/b7-4+
InChIKeyWJZYYKJJZXDXFX-QPJJXVBHSA-N
XLogP1.53
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate
CID 76539655
3-[(E)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 14168434
tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate
CID 66646173
N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 91141363
(E)-3-[1-[4-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
CID 15985848
tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate
CID 66646108
(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride
CID 86653102
3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 102188690
bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate
CID 87089105
3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole
CID 139226054
(E)-N-hydroxy-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 15985847
tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate
CID 66646056

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide (CID 11558345) is (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide is Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(N)=O)c2)cc1.
What is the InChIKey of (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is WJZYYKJJZXDXFX-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-11-2-5-13(6-3-11)20(18,19)16-9-8-12(10-16)4-7-14(15)17/h2-10H,1H3,(H2,15,17)/b7-4+.
What are the key properties of (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
(E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 290.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 11558345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).