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BP-1-102 100mg

CAT: 0628-A20347-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A20347-100Size:100 mg
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CAS Number
1334493-07-0

Chemical Information

BP-1-102

a STAT3 inhibitor; structure in first source

CAS Number1334493-07-0
PubChem CID53388144
IUPAC Name4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
Molecular FormulaC29H27F5N2O6S
Molecular Weight626.6
XLogP6.4
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity1050
SMILES
CN(CC(=O)N(CC1=CC=C(C=C1)C2CCCCC2)C3=CC(=C(C=C3)C(=O)O)O)S(=O)(=O)C4=C(C(=C(C(=C4F)F)F)F)F
InChI
InChI=1S/C29H27F5N2O6S/c1-35(43(41,42)28-26(33)24(31)23(30)25(32)27(28)34)15-22(38)36(19-11-12-20(29(39)40)21(37)13-19)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-13,17,37H,2-6,14-15H2,1H3,(H,39,40)
InChIKey
WNVSFFVDMUSXSX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BP-1-102
CAS: 1334493-07-0
CID: 53388144
Formula: C29H27F5N2O6S
MW: 626.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight626.6
XLogP36.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass626.15099857
Monoisotopic Mass626.15099857
Topological Polar Surface Area124 Ų
Heavy Atom Count43
Formal Charge0
Complexity1050
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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