(E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one

C15H16N2O3S — CID 1481412

IUPAC(E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H16N2O3S/c1-16(2)10-9-15(18)13-8-11-17(12-13)21(19,20)14-6-4-3-5-7-14/h3-12H,1-2H3/b10-9+
InChIKeyRFINCEDZUUYHAO-MDZDMXLPSA-N
MW304.37 g/mol
LogP1.98
Rot. Bonds5

About (E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 1481412) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is (E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID1481412
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name(E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H16N2O3S/c1-16(2)10-9-15(18)13-8-11-17(12-13)21(19,20)14-6-4-3-5-7-14/h3-12H,1-2H3/b10-9+
InChIKeyRFINCEDZUUYHAO-MDZDMXLPSA-N
XLogP1.98
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one (CID 1481412) is (E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is RFINCEDZUUYHAO-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-16(2)10-9-15(18)13-8-11-17(12-13)21(19,20)14-6-4-3-5-7-14/h3-12H,1-2H3/b10-9+.
What are the key properties of (E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 304.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 1481412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).