1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid

C14H20BrNO4S — CID 142978538

IUPAC1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid
SMILESCCC(N1CCC(O)(c2ccc(Br)cc2)CC1)S(=O)(=O)O
InChIInChI=1S/C14H20BrNO4S/c1-2-13(21(18,19)20)16-9-7-14(17,8-10-16)11-3-5-12(15)6-4-11/h3-6,13,17H,2,7-10H2,1H3,(H,18,19,20)
InChIKeyHJWPJTMMQDHKLN-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.36
Rot. Bonds4

About 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid

1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid (PubChem CID 142978538) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid
PubChem CID142978538
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid
SMILESCCC(N1CCC(O)(c2ccc(Br)cc2)CC1)S(=O)(=O)O
InChIInChI=1S/C14H20BrNO4S/c1-2-13(21(18,19)20)16-9-7-14(17,8-10-16)11-3-5-12(15)6-4-11/h3-6,13,17H,2,7-10H2,1H3,(H,18,19,20)
InChIKeyHJWPJTMMQDHKLN-UHFFFAOYSA-N
XLogP2.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-Bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid
CID 14508077
4-(4-Bromophenyl)-4-hydroxypiperidine-1-sulfonyl fluoride
CID 177800497
N-[(2R)-2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide
CID 97600694
4-(4-Bromo-2-fluorophenyl)-1-methylpiperidin-4-ol
CID 155415164
4-(4-Bromo-2-fluorophenyl)-1-methylsulfonylpiperidin-4-ol
CID 170552593
(1R,2S)-1-(4-bromophenyl)-2-piperidin-1-ylsulfonylpropan-1-ol
CID 134969160
3-[4-(4-Fluorophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid
CID 11438502
4-(4-Bromophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-4-ol
CID 23853832
4-(4-Bromophenyl)-1-(2-fluorophenyl)sulfonylpiperidin-4-ol
CID 24097298
4-(4-Bromophenyl)-1-methylpiperidin-4-ol
CID 10659634
3-[4-(4-Bromophenyl)4-hydroxypiperidin-1-yl]-1-propanesulfonic acid
CID 11188102
4-(4-Bromophenyl)-1-(methanesulphonyl)piperidin-4-ol
CID 18723205

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid (CID 142978538) is 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid is CCC(N1CCC(O)(c2ccc(Br)cc2)CC1)S(=O)(=O)O.
What is the InChIKey of 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid?
The InChIKey is HJWPJTMMQDHKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-2-13(21(18,19)20)16-9-7-14(17,8-10-16)11-3-5-12(15)6-4-11/h3-6,13,17H,2,7-10H2,1H3,(H,18,19,20).
What are the key properties of 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid?
1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid has a molecular weight of 378.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 142978538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).