3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one

C26H30N2O3S — CID 122221723

IUPAC3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one
SMILESCC(=O)C(C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H30N2O3S/c1-19(29)26(32(30,31)24-9-7-6-8-10-24)25(20-11-15-22(16-12-20)27(2)3)21-13-17-23(18-14-21)28(4)5/h6-18,25-26H,1-5H3
InChIKeyWLJDZELGDOUXLH-UHFFFAOYSA-N
MW450.60 g/mol
LogP4.38
Rot. Bonds8

About 3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one

3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one (PubChem CID 122221723) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one
PubChem CID122221723
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one
SMILESCC(=O)C(C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H30N2O3S/c1-19(29)26(32(30,31)24-9-7-6-8-10-24)25(20-11-15-22(16-12-20)27(2)3)21-13-17-23(18-14-21)28(4)5/h6-18,25-26H,1-5H3
InChIKeyWLJDZELGDOUXLH-UHFFFAOYSA-N
XLogP4.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 9159203
N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide
CID 9159524
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylbenzamide
CID 9159352
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylbenzamide
CID 9159358
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]propane-1-sulfonamide
CID 9159185
N-[4-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]sulfonylphenyl]acetamide
CID 2942369
(E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal
CID 102265564
3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one
CID 2943484
1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one
CID 82161718
2-bromo-2-[4-(dimethylamino)phenyl]acetic acid
CID 20558335
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide
CID 9159516
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide
CID 9159292

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one?
The IUPAC name of 3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one (CID 122221723) is 3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one is CC(=O)C(C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one?
The InChIKey is WLJDZELGDOUXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-19(29)26(32(30,31)24-9-7-6-8-10-24)25(20-11-15-22(16-12-20)27(2)3)21-13-17-23(18-14-21)28(4)5/h6-18,25-26H,1-5H3.
What are the key properties of 3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one?
3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one has a molecular weight of 450.60 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one is sourced from PubChem (CID 122221723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).