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675602-60-5 molecular structure
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2-nitro-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]benzene-1-sulfonamide

ChemBase ID: 813419
Molecular Formular: C18H21N3O4S
Molecular Mass: 375.44204
Monoisotopic Mass: 375.12527717
SMILES and InChIs

SMILES:
c1(c(cccc1)[N+](=O)[O-])S(=O)(=O)N[C@H](CN1CCCC1)c1ccccc1
Canonical SMILES:
[O-][N+](=O)c1ccccc1S(=O)(=O)N[C@@H](c1ccccc1)CN1CCCC1
InChI:
InChI=1S/C18H21N3O4S/c22-21(23)17-10-4-5-11-18(17)26(24,25)19-16(14-20-12-6-7-13-20)15-8-2-1-3-9-15/h1-5,8-11,16,19H,6-7,12-14H2/t16-/m1/s1
InChIKey:
PYNCWUSAPJIGMN-MRXNPFEDSA-N

Cite this record

CBID:813419 http://www.chembase.cn/molecule-813419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitro-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]benzene-1-sulfonamide
IUPAC Traditional name
2-nitro-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]benzenesulfonamide
Synonyms
(S)-2-NITRO-N-(1-PHENYL-2-PYRROLIDIN-1-YL-ETHYL)-BENZENESULFONAMIDE
CAS Number
675602-60-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34941 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34941 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.560579  H Acceptors
H Donor LogD (pH = 5.5) 0.94942766 
LogD (pH = 7.4) 2.5635324  Log P 2.729762 
Molar Refractivity 99.276 cm3 Polarizability 38.921017 Å3
Polar Surface Area 92.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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