1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one

C21H24BrNO4S — CID 90589247

IUPAC1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
SMILESCOc1ccc(Br)cc1CCC(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24BrNO4S/c1-27-20-9-8-17(22)15-16(20)7-10-21(24)23-13-11-19(12-14-23)28(25,26)18-5-3-2-4-6-18/h2-6,8-9,15,19H,7,10-14H2,1H3
InChIKeyDWBUYYQLRYYEKS-UHFFFAOYSA-N
MW466.40 g/mol
LogP3.86
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one

1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one (PubChem CID 90589247) has the molecular formula C21H24BrNO4S and a molecular weight of 466.40 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
PubChem CID90589247
Molecular FormulaC21H24BrNO4S
Molecular Weight466.40 g/mol
Exact Mass465.06
IUPAC Name1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
SMILESCOc1ccc(Br)cc1CCC(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24BrNO4S/c1-27-20-9-8-17(22)15-16(20)7-10-21(24)23-13-11-19(12-14-23)28(25,26)18-5-3-2-4-6-18/h2-6,8-9,15,19H,7,10-14H2,1H3
InChIKeyDWBUYYQLRYYEKS-UHFFFAOYSA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586402
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90591396
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one
CID 90586676
3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589647
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(2-methoxynaphthalen-1-yl)propan-1-one
CID 90586658
3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178581
4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239770
(2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 125151330
4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629033
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone
CID 124611576
2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
CID 90589610
1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90589120

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one (CID 90589247) is 1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one is COc1ccc(Br)cc1CCC(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one?
The InChIKey is DWBUYYQLRYYEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4S/c1-27-20-9-8-17(22)15-16(20)7-10-21(24)23-13-11-19(12-14-23)28(25,26)18-5-3-2-4-6-18/h2-6,8-9,15,19H,7,10-14H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one?
1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one has a molecular weight of 466.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 90589247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).