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

C13H18BrN3O3S — CID 61140872

IUPAC2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide
SMILESNC(=O)CC1CCN(S(=O)(=O)c2ccc(N)cc2Br)CC1
InChIInChI=1S/C13H18BrN3O3S/c14-11-8-10(15)1-2-12(11)21(19,20)17-5-3-9(4-6-17)7-13(16)18/h1-2,8-9H,3-7,15H2,(H2,16,18)
InChIKeyPTAISDIROAPRRB-UHFFFAOYSA-N
MW376.28 g/mol
LogP1.31
Rot. Bonds4

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

2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide (PubChem CID 61140872) has the molecular formula C13H18BrN3O3S and a molecular weight of 376.28 g/mol. Its IUPAC name is 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide
PubChem CID61140872
Molecular FormulaC13H18BrN3O3S
Molecular Weight376.28 g/mol
Exact Mass375.03
IUPAC Name2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide
SMILESNC(=O)CC1CCN(S(=O)(=O)c2ccc(N)cc2Br)CC1
InChIInChI=1S/C13H18BrN3O3S/c14-11-8-10(15)1-2-12(11)21(19,20)17-5-3-9(4-6-17)7-13(16)18/h1-2,8-9H,3-7,15H2,(H2,16,18)
InChIKeyPTAISDIROAPRRB-UHFFFAOYSA-N
XLogP1.31
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62200546
1-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835153
2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012317
2-[1-(2-aminophenyl)sulfonylpiperidin-4-yl]acetamide
CID 61139917
3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166014
2-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 47319368
2-[1-(5-amino-3-bromo-2-pyridinyl)piperidin-4-yl]acetamide
CID 79532624
3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61138815
3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline
CID 65283466
[1-(4-amino-2-methylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43258868
4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 65206653
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline
CID 65319536

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide?
The IUPAC name of 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide (CID 61140872) is 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide.
What is the SMILES notation for 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide?
The canonical SMILES for 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide is NC(=O)CC1CCN(S(=O)(=O)c2ccc(N)cc2Br)CC1.
What is the InChIKey of 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide?
The InChIKey is PTAISDIROAPRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3S/c14-11-8-10(15)1-2-12(11)21(19,20)17-5-3-9(4-6-17)7-13(16)18/h1-2,8-9H,3-7,15H2,(H2,16,18).
What are the key properties of 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide?
2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide has a molecular weight of 376.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide is sourced from PubChem (CID 61140872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).