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CD12681

CAT: 0926-CDD23959-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-CDD23959-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1952239-59-6
Smiles
CC1=CC (=C (C=C1) N (CC (C) C) S (=O) (=O) C2=CC3=C (C=C2) N (C (=O) N3) CC4CCOCC4) C
Molecular Formula
C25H33N3O4S
Molecular Weight
471.6 g/mol
Controlled
No

Chemical Information

N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-1-(oxan-4-ylmethyl)-2-oxo-3H-benzimidazole-5-sulfonamide
CAS Number1952239-59-6
PubChem CID121427905
IUPAC NameN-(2,4-dimethylphenyl)-N-(2-methylpropyl)-1-(oxan-4-ylmethyl)-2-oxo-3H-benzimidazole-5-sulfonamide
Molecular FormulaC25H33N3O4S
Molecular Weight471.6
XLogP4.1
Topological Polar Surface Area87.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity777
SMILES
CC1=CC(=C(C=C1)N(CC(C)C)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)N3)CC4CCOCC4)C
InChI
InChI=1S/C25H33N3O4S/c1-17(2)15-28(23-7-5-18(3)13-19(23)4)33(30,31)21-6-8-24-22(14-21)26-25(29)27(24)16-20-9-11-32-12-10-20/h5-8,13-14,17,20H,9-12,15-16H2,1-4H3,(H,26,29)
InChIKey
RZXJZXXYHNBHNX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-1-(oxan-4-ylmethyl)-2-oxo-3H-benzimidazole-5-sulfonamide
CAS: 1952239-59-6
CID: 121427905
Formula: C25H33N3O4S
MW: 471.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.6
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass471.21917772
Monoisotopic Mass471.21917772
Topological Polar Surface Area87.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity777
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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