2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline

C14H21BrN2O2S — CID 114626275

IUPAC2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCC(C)C(C)C1
InChIInChI=1S/C14H21BrN2O2S/c1-9-4-5-17(8-11(9)3)20(18,19)14-7-13(16)12(15)6-10(14)2/h6-7,9,11H,4-5,8,16H2,1-3H3
InChIKeyNXQCGNRVBIFPIY-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.01
Rot. Bonds2

About 2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline

2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline (PubChem CID 114626275) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline.

Molecular Properties

Compound Name2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
PubChem CID114626275
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCC(C)C(C)C1
InChIInChI=1S/C14H21BrN2O2S/c1-9-4-5-17(8-11(9)3)20(18,19)14-7-13(16)12(15)6-10(14)2/h6-7,9,11H,4-5,8,16H2,1-3H3
InChIKeyNXQCGNRVBIFPIY-UHFFFAOYSA-N
XLogP3.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
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

(3R)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212055
(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol
CID 107213869
1-(5-amino-4-bromo-2-methylphenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 114625870
2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 107211984
[4-(5-amino-4-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 114625968
2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 114625488
2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 114625187
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
CID 114625833
1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-4-methylpiperidin-3-ol
CID 102955200
(3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 107212054
[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971817
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline?
The IUPAC name of 2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline (CID 114626275) is 2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline.
What is the SMILES notation for 2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline?
The canonical SMILES for 2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline is Cc1cc(Br)c(N)cc1S(=O)(=O)N1CCC(C)C(C)C1.
What is the InChIKey of 2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline?
The InChIKey is NXQCGNRVBIFPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-9-4-5-17(8-11(9)3)20(18,19)14-7-13(16)12(15)6-10(14)2/h6-7,9,11H,4-5,8,16H2,1-3H3.
What are the key properties of 2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline?
2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline has a molecular weight of 361.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline is sourced from PubChem (CID 114626275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).