1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid

C15H18BrNO3S — CID 119166762

IUPAC1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCSc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H18BrNO3S/c16-12-1-3-13(4-2-12)21-10-7-14(18)17-8-5-11(6-9-17)15(19)20/h1-4,11H,5-10H2,(H,19,20)
InChIKeyZVNDEJYSGPNXST-UHFFFAOYSA-N
MW372.28 g/mol
LogP3.25
Rot. Bonds5

About 1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid

1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid (PubChem CID 119166762) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
PubChem CID119166762
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCSc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H18BrNO3S/c16-12-1-3-13(4-2-12)21-10-7-14(18)17-8-5-11(6-9-17)15(19)20/h1-4,11H,5-10H2,(H,19,20)
InChIKeyZVNDEJYSGPNXST-UHFFFAOYSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
CID 119355314
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118511
3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55997090
3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one
CID 97091456
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid
CID 155213192
4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
CID 119401413
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 78782073
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride
CID 119484667

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid (CID 119166762) is 1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CCSc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid?
The InChIKey is ZVNDEJYSGPNXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c16-12-1-3-13(4-2-12)21-10-7-14(18)17-8-5-11(6-9-17)15(19)20/h1-4,11H,5-10H2,(H,19,20).
What are the key properties of 1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid?
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid has a molecular weight of 372.28 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119166762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).