1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione

C19H25NO4S — CID 90593882

IUPAC1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CC(S(=O)(=O)C2CCCCC2)C1)c1ccccc1
InChIInChI=1S/C19H25NO4S/c21-18(15-7-3-1-4-8-15)11-12-19(22)20-13-17(14-20)25(23,24)16-9-5-2-6-10-16/h1,3-4,7-8,16-17H,2,5-6,9-14H2
InChIKeyAVNIVJJARVUWGX-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.61
Rot. Bonds6

About 1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione

1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione (PubChem CID 90593882) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione
PubChem CID90593882
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CC(S(=O)(=O)C2CCCCC2)C1)c1ccccc1
InChIInChI=1S/C19H25NO4S/c21-18(15-7-3-1-4-8-15)11-12-19(22)20-13-17(14-20)25(23,24)16-9-5-2-6-10-16/h1,3-4,7-8,16-17H,2,5-6,9-14H2
InChIKeyAVNIVJJARVUWGX-UHFFFAOYSA-N
XLogP2.61
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyclohexylsulfonylazetidin-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 90593824
benzyl N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]carbamate
CID 90593963
3-cyclohexylsulfonyl-1-phenylpropan-1-one
CID 116694882
2-(4-chlorophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone
CID 90593744
1-(3-cyclohexylsulfonylazetidin-1-yl)-3-(3-methylthiophen-2-yl)propan-1-one
CID 90593830
(2-chlorophenyl)-(3-cyclohexylsulfonylazetidin-1-yl)methanone
CID 71809328
1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(3-methylphenyl)ethanone
CID 90593727
4-(4-oxo-4-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119239623
3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one
CID 90593814
N-phenacylcyclohexanesulfonamide
CID 64993938
1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-5-phenylpentane-1,5-dione
CID 71809402
1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione
CID 121187428

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione?
The IUPAC name of 1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione (CID 90593882) is 1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione is O=C(CCC(=O)N1CC(S(=O)(=O)C2CCCCC2)C1)c1ccccc1.
What is the InChIKey of 1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione?
The InChIKey is AVNIVJJARVUWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S/c21-18(15-7-3-1-4-8-15)11-12-19(22)20-13-17(14-20)25(23,24)16-9-5-2-6-10-16/h1,3-4,7-8,16-17H,2,5-6,9-14H2.
What are the key properties of 1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione?
1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione has a molecular weight of 363.48 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 90593882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).