1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one

C21H27NO4S — CID 90590567

IUPAC1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C21H27NO4S/c23-21(11-5-4-9-18-7-2-1-3-8-18)22-14-12-20(13-15-22)27(24,25)17-19-10-6-16-26-19/h1-3,6-8,10,16,20H,4-5,9,11-15,17H2
InChIKeyWVEPZQXUHPWUAS-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.60
Rot. Bonds8

About 1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one

1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one (PubChem CID 90590567) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one
PubChem CID90590567
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C21H27NO4S/c23-21(11-5-4-9-18-7-2-1-3-8-18)22-14-12-20(13-15-22)27(24,25)17-19-10-6-16-26-19/h1-3,6-8,10,16,20H,4-5,9,11-15,17H2
InChIKeyWVEPZQXUHPWUAS-UHFFFAOYSA-N
XLogP3.60
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
CID 90590483
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-naphthalen-1-ylpropan-1-one
CID 90590502
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-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-5-phenylpentane-1,5-dione
CID 71809402
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 90590148
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-2-methylpropan-1-one
CID 90590612
3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 90590574
(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 90590625
2,6-difluoro-N-[2-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90590475
1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3,3-diphenylpropan-1-one
CID 71809429
[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90590544

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one (CID 90590567) is 1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one is O=C(CCCCc1ccccc1)N1CCC(S(=O)(=O)Cc2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one?
The InChIKey is WVEPZQXUHPWUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c23-21(11-5-4-9-18-7-2-1-3-8-18)22-14-12-20(13-15-22)27(24,25)17-19-10-6-16-26-19/h1-3,6-8,10,16,20H,4-5,9,11-15,17H2.
What are the key properties of 1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one?
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one has a molecular weight of 389.52 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 90590567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).