Home > Compound List > Compound details
104246-29-9 molecular structure
click picture or here to close

3-chloro-N-(4-sulfamoylphenyl)propanamide

ChemBase ID: 252720
Molecular Formular: C9H11ClN2O3S
Molecular Mass: 262.71324
Monoisotopic Mass: 262.0178909
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(NC(=O)CCCl)cc1)N
Canonical SMILES:
ClCCC(=O)Nc1ccc(cc1)S(=O)(=O)N
InChI:
InChI=1S/C9H11ClN2O3S/c10-6-5-9(13)12-7-1-3-8(4-2-7)16(11,14)15/h1-4H,5-6H2,(H,12,13)(H2,11,14,15)
InChIKey:
WKWALIXZDKXXKC-UHFFFAOYSA-N

Cite this record

CBID:252720 http://www.chembase.cn/molecule-252720.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-(4-sulfamoylphenyl)propanamide
IUPAC Traditional name
3-chloro-N-(4-sulfamoylphenyl)propanamide
Synonyms
N-[4-(aminosulfonyl)phenyl]-3-chloropropanamide
CAS Number
104246-29-9
MDL Number
MFCD03383381
PubChem SID
164308630
PubChem CID
4439834

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-25807 external link Add to cart Please log in.
Data Source Data ID
PubChem 4439834 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.274262  H Acceptors
H Donor LogD (pH = 5.5) 0.591337 
LogD (pH = 7.4) 0.59082985  Log P 0.5913435 
Molar Refractivity 62.5315 cm3 Polarizability 24.272074 Å3
Polar Surface Area 89.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.238 expand Show data source
Purity
95% 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