2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline

C13H19BrN2O2S — CID 115328626

IUPAC2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H19BrN2O2S/c1-9-4-3-5-10(2)16(9)19(17,18)11-6-7-12(14)13(15)8-11/h6-10H,3-5,15H2,1-2H3
InChIKeyABJGGRDEKNSLJO-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.98
Rot. Bonds2

About 2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline

2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline (PubChem CID 115328626) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
PubChem CID115328626
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H19BrN2O2S/c1-9-4-3-5-10(2)16(9)19(17,18)11-6-7-12(14)13(15)8-11/h6-10H,3-5,15H2,1-2H3
InChIKeyABJGGRDEKNSLJO-UHFFFAOYSA-N
XLogP2.98
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.98
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-(Piperidinosulfonyl)aniline
CID 2794791
4-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 16301110
N-(2-bromo-4,6-difluorophenyl)-3-[(1-methylpiperidin-4-yl)amino]benzenesulfonamide
CID 49863157
3-Amino-4-bromobenzenesulfonamide
CID 299548
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline
CID 29300502
5-(2,6-Dimethylpiperidin-1-yl)sulfonyl-2-fluoroaniline
CID 43104074
2-Fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 43107737
4-Fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline
CID 43255360
3-(2,6-Dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
CID 43255451
3-(2-Ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
CID 43266276
5-(2-Ethylpiperidin-1-yl)sulfonyl-2-fluoroaniline
CID 43266287
3-(2,6-Dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline
CID 55206446

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline (CID 115328626) is 2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline is CC1CCCC(C)N1S(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline?
The InChIKey is ABJGGRDEKNSLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-9-4-3-5-10(2)16(9)19(17,18)11-6-7-12(14)13(15)8-11/h6-10H,3-5,15H2,1-2H3.
What are the key properties of 2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline?
2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline has a molecular weight of 347.28 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 115328626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).