(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone

C14H18BrNO4S — CID 90585180

IUPAC(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C14H18BrNO4S/c1-20-10-3-4-13(15)12(9-10)14(17)16-7-5-11(6-8-16)21(2,18)19/h3-4,9,11H,5-8H2,1-2H3
InChIKeyBKDLLSYQYIFFSV-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.11
Rot. Bonds3

About (2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone

(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone (PubChem CID 90585180) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
PubChem CID90585180
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C14H18BrNO4S/c1-20-10-3-4-13(15)12(9-10)14(17)16-7-5-11(6-8-16)21(2,18)19/h3-4,9,11H,5-8H2,1-2H3
InChIKeyBKDLLSYQYIFFSV-UHFFFAOYSA-N
XLogP2.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584657
(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62085963
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 97354905
(2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129374411
4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide
CID 61040729
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
(2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 90587636
(2-bromo-5-methoxyphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 71808871
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
(2-bromo-5-methoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550754
1-(2-bromo-5-methoxybenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038523
(2-bromo-5-methoxyphenyl)-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593364

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone (CID 90585180) is (2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone is COc1ccc(Br)c(C(=O)N2CCC(S(C)(=O)=O)CC2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone?
The InChIKey is BKDLLSYQYIFFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-20-10-3-4-13(15)12(9-10)14(17)16-7-5-11(6-8-16)21(2,18)19/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone?
(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone has a molecular weight of 376.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone is sourced from PubChem (CID 90585180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).