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SB 271046 hydrochloride

CAT: 0926-FS65160-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FS65160-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
209481-24-3
Synonyms
5-Chloro-N-[4-methoxy-3- (1-piperazinyl) phenyl]-3-methyl-benzo[b]thiophen-2-sulfonamide hydrochloride
MDL Number
MFCD10565914
Smiles
CC1=C (SC2=C1C=C (C=C2) Cl) S (=O) (=O) NC3=CC (=C (C=C3) OC) N4CCNCC4.Cl
Molecular Formula
C20H22CIN3O3S2·HCl
Molecular Weight
591.91 g/mol
Controlled
No

Chemical Information

SB-271046 hydrochloride
CAS Number209481-24-3
PubChem CID6918455
IUPAC Name5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide;hydrochloride
Molecular FormulaC20H23Cl2N3O3S2
Molecular Weight488.5
Topological Polar Surface Area107
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity656
SMILES
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OC)N4CCNCC4.Cl
InChI
InChI=1S/C20H22ClN3O3S2.ClH/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24;/h3-6,11-12,22-23H,7-10H2,1-2H3;1H
InChIKey
RMXZRJYGJMSDQK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SB-271046 hydrochloride
CAS: 209481-24-3
CID: 6918455
Formula: C20H23Cl2N3O3S2
MW: 488.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass487.0557893
Monoisotopic Mass487.0557893
Topological Polar Surface Area107 Ų
Heavy Atom Count30
Formal Charge0
Complexity656
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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