3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile

C17H15NO4S — CID 10991107

IUPAC3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile
SMILESCOc1ccc(C(=O)C(CC#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H15NO4S/c1-22-14-9-7-13(8-10-14)17(19)16(11-12-18)23(20,21)15-5-3-2-4-6-15/h2-10,16H,11H2,1H3
InChIKeyTZSAPEJDCOHEJX-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.63
Rot. Bonds6

About 3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile

3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile (PubChem CID 10991107) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile
PubChem CID10991107
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile
SMILESCOc1ccc(C(=O)C(CC#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H15NO4S/c1-22-14-9-7-13(8-10-14)17(19)16(11-12-18)23(20,21)15-5-3-2-4-6-15/h2-10,16H,11H2,1H3
InChIKeyTZSAPEJDCOHEJX-UHFFFAOYSA-N
XLogP2.63
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone
CID 175249791
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
CID 102549663
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637
ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate
CID 11066382
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
CID 10854095
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile?
The IUPAC name of 3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile (CID 10991107) is 3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile?
The canonical SMILES for 3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile is COc1ccc(C(=O)C(CC#N)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile?
The InChIKey is TZSAPEJDCOHEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-22-14-9-7-13(8-10-14)17(19)16(11-12-18)23(20,21)15-5-3-2-4-6-15/h2-10,16H,11H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile?
3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile has a molecular weight of 329.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile is sourced from PubChem (CID 10991107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).