3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one

C18H26BrNO4S — CID 97427247

IUPAC3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CC[C@H](S(=O)(=O)C(C)(C)C)C2)cc1Br
InChIInChI=1S/C18H26BrNO4S/c1-18(2,3)25(22,23)14-9-10-20(12-14)17(21)8-6-13-5-7-16(24-4)15(19)11-13/h5,7,11,14H,6,8-10,12H2,1-4H3/t14-/m0/s1
InChIKeyNIPXCJYCKMGIMN-AWEZNQCLSA-N
MW432.38 g/mol
LogP3.20
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one

3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one (PubChem CID 97427247) has the molecular formula C18H26BrNO4S and a molecular weight of 432.38 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one
PubChem CID97427247
Molecular FormulaC18H26BrNO4S
Molecular Weight432.38 g/mol
Exact Mass431.08
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CC[C@H](S(=O)(=O)C(C)(C)C)C2)cc1Br
InChIInChI=1S/C18H26BrNO4S/c1-18(2,3)25(22,23)14-9-10-20(12-14)17(21)8-6-13-5-7-16(24-4)15(19)11-13/h5,7,11,14H,6,8-10,12H2,1-4H3/t14-/m0/s1
InChIKeyNIPXCJYCKMGIMN-AWEZNQCLSA-N
XLogP3.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
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3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589647
3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178580
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159819
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996
3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81196735
3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 71805517
3-(3-bromo-4-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 38492414

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one (CID 97427247) is 3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CC[C@H](S(=O)(=O)C(C)(C)C)C2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one?
The InChIKey is NIPXCJYCKMGIMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26BrNO4S/c1-18(2,3)25(22,23)14-9-10-20(12-14)17(21)8-6-13-5-7-16(24-4)15(19)11-13/h5,7,11,14H,6,8-10,12H2,1-4H3/t14-/m0/s1.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one?
3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one has a molecular weight of 432.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97427247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).