3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline

C14H21BrN2O2S — CID 62200546

IUPAC3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
SMILESCCCC1CCN(S(=O)(=O)c2ccc(N)cc2Br)CC1
InChIInChI=1S/C14H21BrN2O2S/c1-2-3-11-6-8-17(9-7-11)20(18,19)14-5-4-12(16)10-13(14)15/h4-5,10-11H,2-3,6-9,16H2,1H3
InChIKeyFBRSIDKWGNWJIK-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.23
Rot. Bonds4

About 3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline

3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline (PubChem CID 62200546) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
PubChem CID62200546
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
SMILESCCCC1CCN(S(=O)(=O)c2ccc(N)cc2Br)CC1
InChIInChI=1S/C14H21BrN2O2S/c1-2-3-11-6-8-17(9-7-11)20(18,19)14-5-4-12(16)10-13(14)15/h4-5,10-11H,2-3,6-9,16H2,1H3
InChIKeyFBRSIDKWGNWJIK-UHFFFAOYSA-N
XLogP3.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.23
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-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide
CID 61140872
1-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835153
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine
CID 112695935
2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012317
3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166014
3-bromo-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882786
3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline
CID 65283466
2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62957606
4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 65206653
3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542810
3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61138815
[1-(4-amino-2-methylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43258868

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline (CID 62200546) is 3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline is CCCC1CCN(S(=O)(=O)c2ccc(N)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline?
The InChIKey is FBRSIDKWGNWJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-2-3-11-6-8-17(9-7-11)20(18,19)14-5-4-12(16)10-13(14)15/h4-5,10-11H,2-3,6-9,16H2,1H3.
What are the key properties of 3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline?
3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline has a molecular weight of 361.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 62200546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).