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CYM 9484

CAT: 0926-IFC47894-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-IFC47894-02Size:5 mg
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CAS Number
1383478-94-1
MDL Number
MFCD22683854
Smiles
CN (C) S (=O) (=O) C1=CC=C (C=C1) NC (=S) N2CCC (CC2) C (C3=CC=CC=C3) (C4=CC=CC=C4) O
Molecular Formula
C27H31N3O3S2
Molecular Weight
509.68 g/mol
Controlled
No

Chemical Information

N-[4-[(Dimethylamino)sulfonyl]phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinecarbothioamide
CAS Number1383478-94-1
PubChem CID66561564
IUPAC NameN-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
Molecular FormulaC27H31N3O3S2
Molecular Weight509.7
XLogP3.9
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity767
SMILES
CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=S)N2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C27H31N3O3S2/c1-29(2)35(32,33)25-15-13-24(14-16-25)28-26(34)30-19-17-23(18-20-30)27(31,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,31H,17-20H2,1-2H3,(H,28,34)
InChIKey
VAUKHARIAMDAGF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[4-[(Dimethylamino)sulfonyl]phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinecarbothioamide
CAS: 1383478-94-1
CID: 66561564
Formula: C27H31N3O3S2
MW: 509.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.7
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass509.18068421
Monoisotopic Mass509.18068421
Topological Polar Surface Area113 Ų
Heavy Atom Count35
Formal Charge0
Complexity767
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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