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LSN 3213128 10mg

CAT: 0628-A19472-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A19472-10Size:10 mg
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CAS Number
1941211-99-9

Chemical Information

N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide
CAS Number1941211-99-9
PubChem CID121378588
IUPAC NameN-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide
Molecular FormulaC17H16FN3O4S2
Molecular Weight409.5
XLogP1.9
Topological Polar Surface Area135
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity713
SMILES
C1CN(C[C@@H]1O)C2=CC=C(S2)S(=O)(=O)NC3=C(C=C4C=CNC(=O)C4=C3)F
InChI
InChI=1S/C17H16FN3O4S2/c18-13-7-10-3-5-19-17(23)12(10)8-14(13)20-27(24,25)16-2-1-15(26-16)21-6-4-11(22)9-21/h1-3,5,7-8,11,20,22H,4,6,9H2,(H,19,23)/t11-/m1/s1
InChIKey
DSUZLJDXUJUTGI-LLVKDONJSA-N
Chemical Structure
2D Structure
2D structure of N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide
CAS: 1941211-99-9
CID: 121378588
Formula: C17H16FN3O4S2
MW: 409.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.5
XLogP31.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass409.05662651
Monoisotopic Mass409.05662651
Topological Polar Surface Area135 Ų
Heavy Atom Count27
Formal Charge0
Complexity713
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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