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CXCR2-IN-2

CAT: 0607-BA5296-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5296-1Size:1 mg
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CAS Number
1838123-21-9
Form
A solid
Molecular Formula
C18H23ClN2O5S
Molecular Weight
414.90
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Cxcr2-IN-2
CAS Number1838123-21-9
PubChem CID100951623
IUPAC Name1-[4-chloro-2-hydroxy-3-[(3S)-3-methyloxolan-3-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
Molecular FormulaC18H23ClN2O5S
Molecular Weight414.9
XLogP2.2
Topological Polar Surface Area113
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity707
SMILES
CC1=CCC[C@H]1NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)[C@]3(CCOC3)C)O
InChI
InChI=1S/C18H23ClN2O5S/c1-11-4-3-5-13(11)20-17(23)21-14-7-6-12(19)16(15(14)22)27(24,25)18(2)8-9-26-10-18/h4,6-7,13,22H,3,5,8-10H2,1-2H3,(H2,20,21,23)/t13-,18+/m1/s1
InChIKey
DNXKACKCTLURQN-ACJLOTCBSA-N
Chemical Structure
2D Structure
2D structure of Cxcr2-IN-2
CAS: 1838123-21-9
CID: 100951623
Formula: C18H23ClN2O5S
MW: 414.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.9
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass414.1016207
Monoisotopic Mass414.1016207
Topological Polar Surface Area113 Ų
Heavy Atom Count27
Formal Charge0
Complexity707
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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