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3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(oxan-4-yl)benzamide

ChemBase ID: 323249
Molecular Formular: C17H24N2O5S
Molecular Mass: 368.44786
Monoisotopic Mass: 368.14059288
SMILES and InChIs

SMILES:
S(=O)(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)NC2CCOCC2)ccc1
Canonical SMILES:
OC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NC1CCOCC1
InChI:
InChI=1S/C17H24N2O5S/c20-12-15-4-2-8-19(15)25(22,23)16-5-1-3-13(11-16)17(21)18-14-6-9-24-10-7-14/h1,3,5,11,14-15,20H,2,4,6-10,12H2,(H,18,21)/t15-/m0/s1
InChIKey:
AASNHWVTLCKCQM-HNNXBMFYSA-N

Cite this record

CBID:323249 http://www.chembase.cn/molecule-323249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(oxan-4-yl)benzamide
IUPAC Traditional name
3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-(oxan-4-yl)benzamide
Synonyms
3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(tetrahydro-2H-pyran-4-yl)benzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11405568 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.064354  H Acceptors
H Donor LogD (pH = 5.5) -0.1624065 
LogD (pH = 7.4) -0.16240638  Log P -0.1624063 
Molar Refractivity 93.9634 cm3 Polarizability 36.78716 Å3
Polar Surface Area 95.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.08  LOG S -3.27 
Polar Surface Area 95.94 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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