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PRX 07034

CAT: 0926-DLB58039-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-DLB58039-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
903580-39-2
MDL Number
MFCD25976674
Smiles
CC (C1=C (C (=CC (=C1) Cl) OC) OC) NC2=C (C=CC (=C2) N3CCNCC3) S (=O) (=O) C.Cl
Molecular Formula
C21H29Cl2N3O4S
Molecular Weight
490.4 g/mol
Controlled
No

Chemical Information

Prx-07034
CAS Number903580-39-2
PubChem CID23653584
IUPAC NameN-[1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline;hydrochloride
Molecular FormulaC21H29Cl2N3O4S
Molecular Weight490.4
Topological Polar Surface Area88.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity641
SMILES
CC(C1=C(C(=CC(=C1)Cl)OC)OC)NC2=C(C=CC(=C2)N3CCNCC3)S(=O)(=O)C.Cl
InChI
InChI=1S/C21H28ClN3O4S.ClH/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27;/h5-6,11-14,23-24H,7-10H2,1-4H3;1H
InChIKey
PILCQJJJAFRKHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Prx-07034
CAS: 903580-39-2
CID: 23653584
Formula: C21H29Cl2N3O4S
MW: 490.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass489.1255830
Monoisotopic Mass489.1255830
Topological Polar Surface Area88.3 Ų
Heavy Atom Count31
Formal Charge0
Complexity641
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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