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194032-20-7 molecular structure
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3-{[(2S)-2-(4-methylbenzenesulfonamido)propyl]amino}propan-1-ol

ChemBase ID: 170148
Molecular Formular: C13H22N2O3S
Molecular Mass: 286.39038
Monoisotopic Mass: 286.13511357
SMILES and InChIs

SMILES:
[C@H](CNCCCO)(NS(=O)(=O)c1ccc(cc1)C)C
Canonical SMILES:
OCCCNC[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
InChI:
InChI=1S/C13H22N2O3S/c1-11-4-6-13(7-5-11)19(17,18)15-12(2)10-14-8-3-9-16/h4-7,12,14-16H,3,8-10H2,1-2H3/t12-/m0/s1
InChIKey:
MPAJBNPHILJRRI-LBPRGKRZSA-N

Cite this record

CBID:170148 http://www.chembase.cn/molecule-170148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(2S)-2-(4-methylbenzenesulfonamido)propyl]amino}propan-1-ol
IUPAC Traditional name
3-{[(2S)-2-(4-methylbenzenesulfonamido)propyl]amino}propan-1-ol
Synonyms
(S)-N-[2-[(3-Hydroxypropyl)amino]-1-methylethyl]-4-methyl-benzenesulfonamide
CAS Number
194032-20-7
PubChem SID
164226058
PubChem CID
20638410

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H809770 external link Add to cart
PubChem 20638410 external link
Data Source Data ID Price
TRC
H809770 external link Add to cart Please log in.
Data Source Data ID
PubChem 20638410 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.4059105  H Acceptors
H Donor LogD (pH = 5.5) -2.2852447 
LogD (pH = 7.4) -0.7928537  Log P 0.5754386 
Molar Refractivity 76.4547 cm3 Polarizability 30.569408 Å3
Polar Surface Area 78.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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