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(1R,2R) -ML-SI3

CAT: 0013-GTR19186227-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186227-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(1R,2R) -ML-SI3
CAS Number
2418594-00-8
Field of Research
Pharmacology & Drug Discovery
Smiles
N (S (=O) (=O) C1=CC=CC=C1) [C@H]2[C@@H] (CCCC2) N3CCN (CC3) C4=C (OC) C=CC=C4
Molecular Formula
C23H31N3O3S
Molecular Weight
429.58
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

rac-N-[(1R,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CAS Number2418594-00-8
PubChem CID94784696
IUPAC NameN-[(1R,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
Molecular FormulaC23H31N3O3S
Molecular Weight429.6
XLogP3.8
Topological Polar Surface Area70.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity624
SMILES
COC1=CC=CC=C1N2CCN(CC2)[C@@H]3CCCC[C@H]3NS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H31N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21,24H,5-6,11-12,15-18H2,1H3/t20-,21-/m1/s1
InChIKey
OVTXOMMQHRIKGL-NHCUHLMSSA-N
Chemical Structure
2D Structure
2D structure of rac-N-[(1R,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CAS: 2418594-00-8
CID: 94784696
Formula: C23H31N3O3S
MW: 429.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.6
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass429.20861303
Monoisotopic Mass429.20861303
Topological Polar Surface Area70.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity624
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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