3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline

C14H21BrN2OS — CID 107914518

IUPAC3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
SMILESCN1CCCCC1CCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C14H21BrN2OS/c1-17-8-3-2-4-12(17)7-9-19(18)14-6-5-11(16)10-13(14)15/h5-6,10,12H,2-4,7-9,16H2,1H3
InChIKeyJKTCLVSVFBUMBN-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.01
Rot. Bonds4

About 3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline

3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline (PubChem CID 107914518) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
PubChem CID107914518
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
SMILESCN1CCCCC1CCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C14H21BrN2OS/c1-17-8-3-2-4-12(17)7-9-19(18)14-6-5-11(16)10-13(14)15/h5-6,10,12H,2-4,7-9,16H2,1H3
InChIKeyJKTCLVSVFBUMBN-UHFFFAOYSA-N
XLogP3.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.01
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

3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
CID 114015315
2-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
CID 107914391
4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
CID 107911011
3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline
CID 82834840
3-bromo-4-(cyclopropylmethylsulfinyl)aniline
CID 82840606
3-bromo-4-(3-methylbutylsulfinyl)aniline
CID 82834011
3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline
CID 82841925
2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid
CID 107913263
3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline
CID 114210698
6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one
CID 107912116
1-[2-(1-methylpiperidin-2-yl)ethyl]-2,3-dihydroindol-5-amine
CID 107912688
2-(4-amino-2-bromophenyl)sulfinyl-N-cyclopentylacetamide
CID 82833917

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline?
The IUPAC name of 3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline (CID 107914518) is 3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline.
What is the SMILES notation for 3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline?
The canonical SMILES for 3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline is CN1CCCCC1CCS(=O)c1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline?
The InChIKey is JKTCLVSVFBUMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-17-8-3-2-4-12(17)7-9-19(18)14-6-5-11(16)10-13(14)15/h5-6,10,12H,2-4,7-9,16H2,1H3.
What are the key properties of 3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline?
3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline has a molecular weight of 345.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline is sourced from PubChem (CID 107914518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).