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DDD85646

CAT: 0926-QYB01055-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-QYB01055-05Size:100 mg
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CAS Number
1215010-55-1
Synonyms
2,6-Dichloro-4-[2- (1-piperazinyl) -4-pyridinyl]-N- (1,3,5-trimethyl-1H-pyrazol-4-yl) benzenesulfonamide
Smiles
CC1=C (C (=NN1C) C) NS (=O) (=O) C2=C (C=C (C=C2Cl) C3=CC (=NC=C3) N4CCNCC4) Cl
Molecular Formula
C21H24Cl2N6O2S
Molecular Weight
495.4 g/mol
Controlled
No

Chemical Information

Ddd-85646

a trypanocidal agent for treating African sleeping sickness; structure in first source

CAS Number1215010-55-1
PubChem CID44199337
IUPAC Name2,6-dichloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
Molecular FormulaC21H24Cl2N6O2S
Molecular Weight495.4
XLogP3.2
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity722
SMILES
CC1=C(C(=NN1C)C)NS(=O)(=O)C2=C(C=C(C=C2Cl)C3=CC(=NC=C3)N4CCNCC4)Cl
InChI
InChI=1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-25-19(12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
InChIKey
XMBSZPZJLPTFMV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ddd-85646
CAS: 1215010-55-1
CID: 44199337
Formula: C21H24Cl2N6O2S
MW: 495.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.4
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass494.1058506
Monoisotopic Mass494.1058506
Topological Polar Surface Area101 Ų
Heavy Atom Count32
Formal Charge0
Complexity722
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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CatalogName
E5974-01DDD85646

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