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HHS-0701

CAT: 0127-BUP10808-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10808-02Size:25 mg
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CAS Number
2851993-91-2
Purity
=95%
Smiles
S(=O)(=O)(C1=CC=C(C(=O)N2CCC(CC2)C3=CC=CC=C3)C=C1)N4C=NC=N4

Chemical Information

(4-Phenyl-1-piperidinyl)[4-(1H-1,2,4-triazol-1-ylsulfonyl)phenyl]methanone
CAS Number2851993-91-2
PubChem CID155925911
IUPAC Name(4-phenylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methanone
Molecular FormulaC20H20N4O3S
Molecular Weight396.5
XLogP2.9
Topological Polar Surface Area93.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity628
SMILES
C1CN(CCC1C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4C=NC=N4
InChI
InChI=1S/C20H20N4O3S/c25-20(23-12-10-17(11-13-23)16-4-2-1-3-5-16)18-6-8-19(9-7-18)28(26,27)24-15-21-14-22-24/h1-9,14-15,17H,10-13H2
InChIKey
LLBIFOHOSLRVRY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Phenyl-1-piperidinyl)[4-(1H-1,2,4-triazol-1-ylsulfonyl)phenyl]methanone
CAS: 2851993-91-2
CID: 155925911
Formula: C20H20N4O3S
MW: 396.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.5
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass396.12561169
Monoisotopic Mass396.12561169
Topological Polar Surface Area93.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity628
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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