BMS-779788

CAT: 0926-TLB34867-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-TLB34867-01Size:50 mg

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CAS Number

918348-67-1

MDL Number

MFCD30532752

Smiles

CC (C) (C1=CC=CC=C1Cl) C2=NC (=CN2C3=CC=C (C=C3) C4=CC (=CC=C4) S (=O) (=O) C) C (C) (C) O

Molecular Formula

C28H29ClN2O3S

Molecular Weight

509.06 g/mol

Controlled

Chemical Information

Bms-779788

CAS Number	918348-67-1
PubChem CID	59251511
IUPAC Name	2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
Molecular Formula	C28H29ClN2O3S
Molecular Weight	509.1
XLogP	5.7
Topological Polar Surface Area	80.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	35
Formal Charge	0
Complexity	819

SMILES

CC(C)(C1=CC=CC=C1Cl)C2=NC(=CN2C3=CC=C(C=C3)C4=CC(=CC=C4)S(=O)(=O)C)C(C)(C)O

InChI

InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3

InChIKey

JLPURTXCSILYLW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 918348-67-1

CID: 59251511

Formula: C28H29ClN2O3S

MW: 509.1

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	509.1
XLogP3	5.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	508.1587417
Monoisotopic Mass	508.1587417
Topological Polar Surface Area	80.6 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	819
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes