3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one

C27H39NO4S — CID 90590483

IUPAC3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)N2CCC(S(=O)(=O)Cc3ccco3)CC2)cc(C(C)(C)C)c1
InChIInChI=1S/C27H39NO4S/c1-26(2,3)21-16-20(17-22(18-21)27(4,5)6)9-10-25(29)28-13-11-24(12-14-28)33(30,31)19-23-8-7-15-32-23/h7-8,15-18,24H,9-14,19H2,1-6H3
InChIKeyROKYQVKFNUVUHP-UHFFFAOYSA-N
MW473.68 g/mol
LogP5.41
Rot. Bonds6

About 3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one

3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one (PubChem CID 90590483) has the molecular formula C27H39NO4S and a molecular weight of 473.68 g/mol. Its IUPAC name is 3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
PubChem CID90590483
Molecular FormulaC27H39NO4S
Molecular Weight473.68 g/mol
Exact Mass473.26
IUPAC Name3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)N2CCC(S(=O)(=O)Cc3ccco3)CC2)cc(C(C)(C)C)c1
InChIInChI=1S/C27H39NO4S/c1-26(2,3)21-16-20(17-22(18-21)27(4,5)6)9-10-25(29)28-13-11-24(12-14-28)33(30,31)19-23-8-7-15-32-23/h7-8,15-18,24H,9-14,19H2,1-6H3
InChIKeyROKYQVKFNUVUHP-UHFFFAOYSA-N
XLogP5.41
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
CID 71808880
1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 99873503
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one
CID 90590567
(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 90590625
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-naphthalen-1-ylpropan-1-one
CID 90590502
N-(4-tert-butylphenyl)-4-(furan-2-ylmethylsulfonyl)piperidine-1-carboxamide
CID 90590653
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-2-methylpropan-1-one
CID 90590612
3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 121140114
1-(4-tert-butylphenyl)sulfonyl-4-(furan-2-ylmethylsulfonyl)piperidine
CID 90590714
N-tert-butyl-3-(furan-2-ylmethylsulfonyl)azetidine-1-carboxamide
CID 90594685
4-(furan-2-ylmethylsulfonyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 90590668
2,6-difluoro-N-[2-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90590475

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one (CID 90590483) is 3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one is CC(C)(C)c1cc(CCC(=O)N2CCC(S(=O)(=O)Cc3ccco3)CC2)cc(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one?
The InChIKey is ROKYQVKFNUVUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4S/c1-26(2,3)21-16-20(17-22(18-21)27(4,5)6)9-10-25(29)28-13-11-24(12-14-28)33(30,31)19-23-8-7-15-32-23/h7-8,15-18,24H,9-14,19H2,1-6H3.
What are the key properties of 3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one?
3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one has a molecular weight of 473.68 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90590483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).