(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone

C21H27NO4S — CID 90590625

IUPAC(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(S(=O)(=O)Cc3ccco3)CC2)cc1
InChIInChI=1S/C21H27NO4S/c1-21(2,3)17-8-6-16(7-9-17)20(23)22-12-10-19(11-13-22)27(24,25)15-18-5-4-14-26-18/h4-9,14,19H,10-13,15H2,1-3H3
InChIKeyIROFCGICTPWSQV-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.80
Rot. Bonds4

About (4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone

(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone (PubChem CID 90590625) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
PubChem CID90590625
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(S(=O)(=O)Cc3ccco3)CC2)cc1
InChIInChI=1S/C21H27NO4S/c1-21(2,3)17-8-6-16(7-9-17)20(23)22-12-10-19(11-13-22)27(24,25)15-18-5-4-14-26-18/h4-9,14,19H,10-13,15H2,1-3H3
InChIKeyIROFCGICTPWSQV-UHFFFAOYSA-N
XLogP3.80
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 90590425
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
1-(4-tert-butylphenyl)sulfonyl-4-(furan-2-ylmethylsulfonyl)piperidine
CID 90590714
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone
CID 90594657
3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
CID 90590483
[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 99873509
3H-benzimidazol-5-yl-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 90590552
4-(furan-2-ylmethylsulfonyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 90590668
(2-bromo-5-methoxyphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 71808871
4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594430
[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 90590539

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone (CID 90590625) is (4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCC(S(=O)(=O)Cc3ccco3)CC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone?
The InChIKey is IROFCGICTPWSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-21(2,3)17-8-6-16(7-9-17)20(23)22-12-10-19(11-13-22)27(24,25)15-18-5-4-14-26-18/h4-9,14,19H,10-13,15H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone?
(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone has a molecular weight of 389.52 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone is sourced from PubChem (CID 90590625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).