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MMP 8-I

CAT: 0572-TRC-M425440-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M425440-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
236403-25-1
Synonyms
MMP 8-I
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
Cc1ccc(cc1)S(=O)(=O)n2ccc3nc(N)cnc23
Molecular Formula
C13 H12 N4 O2 S
Molecular Weight
288.325
InChI
InChI=1S/C13H12N4O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-13(17)15-8-12(14)16-11/h2-8H,1H3,(H2,14,16)
Additionnal Information
IUPAC name: 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-amine
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Mmp-8 inhibitor i
CAS Number236403-25-1
PubChem CID10761128
IUPAC Name(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
Molecular FormulaC17H18N2O5S
Molecular Weight362.4
XLogP1.5
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity568
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3C[C@@H]2C(=O)NO
InChI
InChI=1S/C17H18N2O5S/c1-24-14-6-8-15(9-7-14)25(22,23)19-11-13-5-3-2-4-12(13)10-16(19)17(20)18-21/h2-9,16,21H,10-11H2,1H3,(H,18,20)/t16-/m1/s1
InChIKey
PPELJLBDXLMTEW-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of Mmp-8 inhibitor i
CAS: 236403-25-1
CID: 10761128
Formula: C17H18N2O5S
MW: 362.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.4
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass362.09364285
Monoisotopic Mass362.09364285
Topological Polar Surface Area104 Ų
Heavy Atom Count25
Formal Charge0
Complexity568
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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