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ML-SI3

CAT: 0127-BUP05696-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05696-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
891016-02-7
Purity
=98%
Smiles
COc1ccccc1N1CCN(CC1)C1CCCCC1NS(=O)(=O)c1ccccc1

Chemical Information

N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
CAS Number891016-02-7
PubChem CID23604942
IUPAC NameN-[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)C3CCCCC3NS(=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
InChIKey
OVTXOMMQHRIKGL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
CAS: 891016-02-7
CID: 23604942
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 Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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