(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone

C23H29NO4S — CID 59030460

IUPAC(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29NO4S/c1-17(2)28-22-10-9-20(29(3,26)27)16-21(22)23(25)24-13-11-19(12-14-24)15-18-7-5-4-6-8-18/h4-10,16-17,19H,11-15H2,1-3H3
InChIKeyVUBQINNZNUXUKW-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.97
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone

(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (PubChem CID 59030460) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
PubChem CID59030460
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29NO4S/c1-17(2)28-22-10-9-20(29(3,26)27)16-21(22)23(25)24-13-11-19(12-14-24)15-18-7-5-4-6-8-18/h4-10,16-17,19H,11-15H2,1-3H3
InChIKeyVUBQINNZNUXUKW-UHFFFAOYSA-N
XLogP3.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 143266196
2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde
CID 87739797
ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate
CID 58673065
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
(2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone
CID 126807281
(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 70951698
(4-benzylpiperidin-1-yl)-[5-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]methanone
CID 91949802
2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 141255629
1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid
CID 68822159
1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone
CID 58673061
2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde
CID 11190100
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 89130164

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (CID 59030460) is (4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The InChIKey is VUBQINNZNUXUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-17(2)28-22-10-9-20(29(3,26)27)16-21(22)23(25)24-13-11-19(12-14-24)15-18-7-5-4-6-8-18/h4-10,16-17,19H,11-15H2,1-3H3.
What are the key properties of (4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone has a molecular weight of 415.56 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 59030460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).