2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol

C13H19BrN2O4S — CID 82012317

IUPAC2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol
SMILESNc1ccc(S(=O)(=O)N2CCC(OCCO)CC2)c(Br)c1
InChIInChI=1S/C13H19BrN2O4S/c14-12-9-10(15)1-2-13(12)21(18,19)16-5-3-11(4-6-16)20-8-7-17/h1-2,9,11,17H,3-8,15H2
InChIKeyWUBAPILVXDGPLC-UHFFFAOYSA-N
MW379.28 g/mol
LogP1.19
Rot. Bonds5

About 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol

2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol (PubChem CID 82012317) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol
PubChem CID82012317
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol
SMILESNc1ccc(S(=O)(=O)N2CCC(OCCO)CC2)c(Br)c1
InChIInChI=1S/C13H19BrN2O4S/c14-12-9-10(15)1-2-13(12)21(18,19)16-5-3-11(4-6-16)20-8-7-17/h1-2,9,11,17H,3-8,15H2
InChIKeyWUBAPILVXDGPLC-UHFFFAOYSA-N
XLogP1.19
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide
CID 61140872
1-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835153
3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62200546
2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012319
2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82846393
1-(2-bromo-4-fluorophenyl)sulfonyl-4-ethoxypiperidine
CID 61217396
2-[1-(3-amino-1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012417
3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542810
4-amino-2-bromo-N-(2-cyclohexyloxyethyl)benzenesulfonamide
CID 63824064
2-[1-(5-amino-3-bromo-2-pyridinyl)piperidin-4-yl]oxyethanol
CID 82695714
2-[1-[3-(aminomethyl)phenyl]sulfonylpiperidin-4-yl]oxyethanol
CID 82012695
3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166014

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol?
The IUPAC name of 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol (CID 82012317) is 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol?
The canonical SMILES for 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol is Nc1ccc(S(=O)(=O)N2CCC(OCCO)CC2)c(Br)c1.
What is the InChIKey of 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol?
The InChIKey is WUBAPILVXDGPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c14-12-9-10(15)1-2-13(12)21(18,19)16-5-3-11(4-6-16)20-8-7-17/h1-2,9,11,17H,3-8,15H2.
What are the key properties of 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol?
2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol has a molecular weight of 379.28 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol is sourced from PubChem (CID 82012317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).