N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide

C17H25BrN2O3S2 — CID 55760746

IUPACN-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)CCSc2ccccc2Br)CC1
InChIInChI=1S/C17H25BrN2O3S2/c1-2-13-25(22,23)19-14-7-10-20(11-8-14)17(21)9-12-24-16-6-4-3-5-15(16)18/h3-6,14,19H,2,7-13H2,1H3
InChIKeyFFDAZCLPKAOOQA-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.25
Rot. Bonds8

About N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide

N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide (PubChem CID 55760746) has the molecular formula C17H25BrN2O3S2 and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide
PubChem CID55760746
Molecular FormulaC17H25BrN2O3S2
Molecular Weight449.44 g/mol
Exact Mass448.05
IUPAC NameN-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)CCSc2ccccc2Br)CC1
InChIInChI=1S/C17H25BrN2O3S2/c1-2-13-25(22,23)19-14-7-10-20(11-8-14)17(21)9-12-24-16-6-4-3-5-15(16)18/h3-6,14,19H,2,7-13H2,1H3
InChIKeyFFDAZCLPKAOOQA-UHFFFAOYSA-N
XLogP3.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55712713
N-[1-(3-phenylpropanoyl)piperidin-4-yl]butane-1-sulfonamide
CID 108566076
N-(1-pentanoylpiperidin-4-yl)propane-1-sulfonamide
CID 110819565
N-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 38822160
N-[1-(2-bromobenzoyl)piperidin-4-yl]ethanesulfonamide
CID 60767390
N-[1-(2-aminobenzoyl)piperidin-4-yl]propane-1-sulfonamide
CID 119944714
1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119167459
3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704449
N-[2-[4-(butylsulfonylamino)piperidin-1-yl]-2-oxoethyl]benzamide
CID 108564016
N-[1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]butane-1-sulfonamide
CID 108566307
N-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 34355028
N-[1-(2-fluorobenzoyl)piperidin-4-yl]propane-1-sulfonamide
CID 38820857

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide (CID 55760746) is N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CCN(C(=O)CCSc2ccccc2Br)CC1.
What is the InChIKey of N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide?
The InChIKey is FFDAZCLPKAOOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3S2/c1-2-13-25(22,23)19-14-7-10-20(11-8-14)17(21)9-12-24-16-6-4-3-5-15(16)18/h3-6,14,19H,2,7-13H2,1H3.
What are the key properties of N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide?
N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide has a molecular weight of 449.44 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 55760746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).