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NAChR agonist 1

CAT: 0127-BUP08677-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08677-01Size:5 mg
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CAS Number
1394371-75-5
Synonyms
DUN71755
Purity
=95%
Smiles
CCC(=O)c1sc(c(C)c1-c1ccc(cc1)S(N)(=O)=O)-c1ccc(Cl)cc1

Chemical Information

4-(5-(4-Chlorophenyl)-4-methyl-2-propionylthiophen-3-yl)benzenesulfonamide
CAS Number1394371-75-5
PubChem CID60167958
IUPAC Name4-[5-(4-chlorophenyl)-4-methyl-2-propanoylthiophen-3-yl]benzenesulfonamide
Molecular FormulaC20H18ClNO3S2
Molecular Weight419.9
XLogP4.9
Topological Polar Surface Area114
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity620
SMILES
CCC(=O)C1=C(C(=C(S1)C2=CC=C(C=C2)Cl)C)C3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C20H18ClNO3S2/c1-3-17(23)20-18(13-6-10-16(11-7-13)27(22,24)25)12(2)19(26-20)14-4-8-15(21)9-5-14/h4-11H,3H2,1-2H3,(H2,22,24,25)
InChIKey
DYIIYIJHDMIABW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(5-(4-Chlorophenyl)-4-methyl-2-propionylthiophen-3-yl)benzenesulfonamide
CAS: 1394371-75-5
CID: 60167958
Formula: C20H18ClNO3S2
MW: 419.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.9
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass419.0416635
Monoisotopic Mass419.0416635
Topological Polar Surface Area114 Ų
Heavy Atom Count27
Formal Charge0
Complexity620
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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