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KT2-962

CAT: 0931-T71035-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T71035-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
129648-96-0
Target
Others
Related Pathways
Others
Bioactivity
KT2-962 is a TXA2/prostaglandin endoperoxide receptor antagonist.
Smiles
[Na+].CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc(c2cc1)[SH-](O)(=O)=O
Molecular Formula
C23H27ClNNaO5S2
Molecular Weight
520.04
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

6-Isopropyl-3-(4-(4-chlorobenzenesulfonylamino)butyl)azulene-1-sulfonic acid sodium salt

structure given in first source; a prostaglandin endoperoxide receptor antagonist; RN given refers to the mono-sodium salt; RN for parent cpd not available 4/93

CAS Number129648-96-0
PubChem CID23661969
IUPAC Namesodium 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-sulfonate
Molecular FormulaC23H25ClNNaO5S2
Molecular Weight518.0
Topological Polar Surface Area120
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity804
SMILES
CC(C)C1=CC=C2C(=C(C=C2S(=O)(=O)[O-])CCCCNS(=O)(=O)C3=CC=C(C=C3)Cl)C=C1.[Na+]
InChI
InChI=1S/C23H26ClNO5S2.Na/c1-16(2)17-6-12-21-18(15-23(32(28,29)30)22(21)13-7-17)5-3-4-14-25-31(26,27)20-10-8-19(24)9-11-20;/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,28,29,30);/q;+1/p-1
InChIKey
QIBQVFYOTMPEIP-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 6-Isopropyl-3-(4-(4-chlorobenzenesulfonylamino)butyl)azulene-1-sulfonic acid sodium salt
CAS: 129648-96-0
CID: 23661969
Formula: C23H25ClNNaO5S2
MW: 518.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass517.0760372
Monoisotopic Mass517.0760372
Topological Polar Surface Area120 Ų
Heavy Atom Count33
Formal Charge0
Complexity804
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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