3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one

C16H21NO4S — CID 68898050

IUPAC3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(S(=O)(=O)C2CCOCC2)cc1
InChIInChI=1S/C16H21NO4S/c1-17(2)10-7-16(18)13-3-5-14(6-4-13)22(19,20)15-8-11-21-12-9-15/h3-7,10,15H,8-9,11-12H2,1-2H3
InChIKeyMFSRQLLZODSCHX-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.90
Rot. Bonds5

About 3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one

3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one (PubChem CID 68898050) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one
PubChem CID68898050
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(S(=O)(=O)C2CCOCC2)cc1
InChIInChI=1S/C16H21NO4S/c1-17(2)10-7-16(18)13-3-5-14(6-4-13)22(19,20)15-8-11-21-12-9-15/h3-7,10,15H,8-9,11-12H2,1-2H3
InChIKeyMFSRQLLZODSCHX-UHFFFAOYSA-N
XLogP1.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.90
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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Related Compounds

(E)-3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one
CID 58717031
2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid
CID 123251260
(E)-1-(4-cyclohexylphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1472918
4-[4-(bromomethyl)phenyl]sulfonyloxane
CID 69403919
(E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one
CID 86682612
2-(4-cyclopropylsulfonylphenyl)-N-methoxy-N-methyl-3-(oxan-4-yl)propanamide
CID 59331597
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide
CID 173199056
4-cycloheptylsulfonylbenzoic acid
CID 82925823
3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
CID 21093929
(E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one
CID 16665723

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one (CID 68898050) is 3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one is CN(C)C=CC(=O)c1ccc(S(=O)(=O)C2CCOCC2)cc1.
What is the InChIKey of 3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one?
The InChIKey is MFSRQLLZODSCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-17(2)10-7-16(18)13-3-5-14(6-4-13)22(19,20)15-8-11-21-12-9-15/h3-7,10,15H,8-9,11-12H2,1-2H3.
What are the key properties of 3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one?
3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one has a molecular weight of 323.41 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68898050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).