2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone

C14H19BrN2OS — CID 82841647

IUPAC2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CSc2ccc(N)cc2Br)C1
InChIInChI=1S/C14H19BrN2OS/c1-10-3-2-6-17(8-10)14(18)9-19-13-5-4-11(16)7-12(13)15/h4-5,7,10H,2-3,6,8-9,16H2,1H3
InChIKeyUKKXQJAKAGOZJD-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.38
Rot. Bonds3

About 2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone

2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 82841647) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID82841647
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CSc2ccc(N)cc2Br)C1
InChIInChI=1S/C14H19BrN2OS/c1-10-3-2-6-17(8-10)14(18)9-19-13-5-4-11(16)7-12(13)15/h4-5,7,10H,2-3,6,8-9,16H2,1H3
InChIKeyUKKXQJAKAGOZJD-UHFFFAOYSA-N
XLogP3.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 82841279
2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 79148611
2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 43303092
2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43303800
2-(5-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 79141608
2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 79827123
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43305952
2-(4-aminophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 28689718
2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92646215
1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784822

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone (CID 82841647) is 2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)CSc2ccc(N)cc2Br)C1.
What is the InChIKey of 2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is UKKXQJAKAGOZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-10-3-2-6-17(8-10)14(18)9-19-13-5-4-11(16)7-12(13)15/h4-5,7,10H,2-3,6,8-9,16H2,1H3.
What are the key properties of 2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 343.29 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 82841647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).