Home > Compound List > Compound details
163460-75-1 molecular structure
click picture or here to close

2-(pyrrolidine-1-sulfonyl)aniline

ChemBase ID: 66946
Molecular Formular: C10H14N2O2S
Molecular Mass: 226.29536
Monoisotopic Mass: 226.0775987
SMILES and InChIs

SMILES:
N1(CCCC1)S(=O)(=O)c1c(cccc1)N
Canonical SMILES:
Nc1ccccc1S(=O)(=O)N1CCCC1
InChI:
InChI=1S/C10H14N2O2S/c11-9-5-1-2-6-10(9)15(13,14)12-7-3-4-8-12/h1-2,5-6H,3-4,7-8,11H2
InChIKey:
AMFUKILZHOHKOZ-UHFFFAOYSA-N

Cite this record

CBID:66946 http://www.chembase.cn/molecule-66946.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyrrolidine-1-sulfonyl)aniline
IUPAC Traditional name
2-(pyrrolidine-1-sulfonyl)aniline
Synonyms
1-[(2-Aminophenyl)sulfonyl]pyrrolidine
2-(pyrrolidin-1-ylsulfonyl)aniline
CAS Number
163460-75-1
MDL Number
MFCD09733905
PubChem SID
162032682
PubChem CID
16787146

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.66029  H Acceptors
H Donor LogD (pH = 5.5) 0.60346246 
LogD (pH = 7.4) 0.60349977  Log P 0.60350025 
Molar Refractivity 60.2507 cm3 Polarizability 23.396336 Å3
Polar Surface Area 63.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.984 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle