[1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone

C17H21BrF2N2O3S — CID 175666686

IUPAC[1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2cccc(Br)c2)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C17H21BrF2N2O3S/c18-14-4-1-5-15(11-14)26(24,25)22-8-2-3-13(12-22)16(23)21-9-6-17(19,20)7-10-21/h1,4-5,11,13H,2-3,6-10,12H2
InChIKeyKQJYUZKLOSCIDR-UHFFFAOYSA-N
MW451.33 g/mol
LogP3.11
Rot. Bonds3

About [1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone

[1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 175666686) has the molecular formula C17H21BrF2N2O3S and a molecular weight of 451.33 g/mol. Its IUPAC name is [1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID175666686
Molecular FormulaC17H21BrF2N2O3S
Molecular Weight451.33 g/mol
Exact Mass450.04
IUPAC Name[1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2cccc(Br)c2)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C17H21BrF2N2O3S/c18-14-4-1-5-15(11-14)26(24,25)22-8-2-3-13(12-22)16(23)21-9-6-17(19,20)7-10-21/h1,4-5,11,13H,2-3,6-10,12H2
InChIKeyKQJYUZKLOSCIDR-UHFFFAOYSA-N
XLogP3.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-(4-cyclopropylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 166634326
[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 175666716
(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone
CID 162365255
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489
[(3R)-1-naphthalen-2-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 124504662
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
[(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 2234205
1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 5033864
1-(3-bromophenyl)sulfonyl-N-cyclohexylpyrrolidine-3-carboxamide
CID 175666701
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
(4-benzylpiperidin-1-yl)-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 126394359

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 175666686) is [1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone is O=C(C1CCCN(S(=O)(=O)c2cccc(Br)c2)C1)N1CCC(F)(F)CC1.
What is the InChIKey of [1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is KQJYUZKLOSCIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF2N2O3S/c18-14-4-1-5-15(11-14)26(24,25)22-8-2-3-13(12-22)16(23)21-9-6-17(19,20)7-10-21/h1,4-5,11,13H,2-3,6-10,12H2.
What are the key properties of [1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
[1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 451.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 175666686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).