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Gyramide A

CAT: 0013-GTR19200250-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200250-01Size:25 mg
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Description
Gyramide A
CAS Number
913509-94-1
Field of Research
Infectious Disease & Virology
Smiles
N (S (=O) (=O) C1=C (C) C=CC (F) =C1) C2CN (CC3=CC=C (OC (C) C) C=C3) CC2
Molecular Formula
C21H27FN2O3S
Molecular Weight
406.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Gyramide A

synthetic DNA Gyrase Inhibitor; structure in first source

CAS Number913509-94-1
PubChem CID6735507
IUPAC Name5-fluoro-2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
Molecular FormulaC21H27FN2O3S
Molecular Weight406.5
XLogP3.9
Topological Polar Surface Area67
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity587
SMILES
CC1=C(C=C(C=C1)F)S(=O)(=O)NC2CCN(C2)CC3=CC=C(C=C3)OC(C)C
InChI
InChI=1S/C21H27FN2O3S/c1-15(2)27-20-8-5-17(6-9-20)13-24-11-10-19(14-24)23-28(25,26)21-12-18(22)7-4-16(21)3/h4-9,12,15,19,23H,10-11,13-14H2,1-3H3
InChIKey
PTJKAHCUUOORPC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gyramide A
CAS: 913509-94-1
CID: 6735507
Formula: C21H27FN2O3S
MW: 406.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.5
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass406.17264206
Monoisotopic Mass406.17264206
Topological Polar Surface Area67 Ų
Heavy Atom Count28
Formal Charge0
Complexity587
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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