(E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one

C17H17NO3S — CID 5398529

IUPAC(E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-18(2)13-12-17(19)14-8-10-16(11-9-14)22(20,21)15-6-4-3-5-7-15/h3-13H,1-2H3/b13-12+
InChIKeyICVMMSHWXIIREX-OUKQBFOZSA-N
MW315.39 g/mol
LogP2.78
Rot. Bonds5

About (E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 5398529) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID5398529
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-18(2)13-12-17(19)14-8-10-16(11-9-14)22(20,21)15-6-4-3-5-7-15/h3-13H,1-2H3/b13-12+
InChIKeyICVMMSHWXIIREX-OUKQBFOZSA-N
XLogP2.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one (CID 5398529) is (E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is ICVMMSHWXIIREX-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-18(2)13-12-17(19)14-8-10-16(11-9-14)22(20,21)15-6-4-3-5-7-15/h3-13H,1-2H3/b13-12+.
What are the key properties of (E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 315.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(benzenesulfonyl)phenyl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 5398529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).