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JTC-017

CAT: 0013-GTR19200173-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200173-01Size:25 mg
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Description
JTC-017
CAS Number
357330-77-9
Field of Research
Pharmacology & Drug Discovery
Smiles
N (C (=O) C1=CC (Cl) =C (O) C (Cl) =C1) C2=C (OC) C (N (C) C) =CC (S (N (CC) CC) (=O) =O) =C2
Molecular Formula
C20H25Cl2N3O5S
Molecular Weight
490.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Jtc-017

corticotropin-releasing hormone receptor 1 antagonist; structure in first source

CAS Number357330-77-9
PubChem CID10163420
IUPAC Name3,5-dichloro-N-[5-(diethylsulfamoyl)-3-(dimethylamino)-2-methoxyphenyl]-4-hydroxybenzamide
Molecular FormulaC20H25Cl2N3O5S
Molecular Weight490.4
XLogP3.6
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity689
SMILES
CCN(CC)S(=O)(=O)C1=CC(=C(C(=C1)N(C)C)OC)NC(=O)C2=CC(=C(C(=C2)Cl)O)Cl
InChI
InChI=1S/C20H25Cl2N3O5S/c1-6-25(7-2)31(28,29)13-10-16(19(30-5)17(11-13)24(3)4)23-20(27)12-8-14(21)18(26)15(22)9-12/h8-11,26H,6-7H2,1-5H3,(H,23,27)
InChIKey
DFHUSLVYQHBBEV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Jtc-017
CAS: 357330-77-9
CID: 10163420
Formula: C20H25Cl2N3O5S
MW: 490.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.4
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass489.0891975
Monoisotopic Mass489.0891975
Topological Polar Surface Area108 Ų
Heavy Atom Count31
Formal Charge0
Complexity689
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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