CID 167494067

C25H28BrNO2S — CID 167494067

IUPAC—
SMILESCC(C)S(=O)c1cccc(C(=O)N2CC3(CCC4(CC4)CC3)c3cc(Br)ccc32)c1
InChIInChI=1S/C25H28BrNO2S/c1-17(2)30(29)20-5-3-4-18(14-20)23(28)27-16-25(12-10-24(8-9-24)11-13-25)21-15-19(26)6-7-22(21)27/h3-7,14-15,17H,8-13,16H2,1-2H3
InChIKeyLYKMZMIEENOQBE-UHFFFAOYSA-N
MW486.48 g/mol
LogP6.22
Rot. Bonds3

About CID 167494067

CID 167494067 (PubChem CID 167494067) has the molecular formula C25H28BrNO2S and a molecular weight of 486.48 g/mol.

Molecular Properties

Compound NameCID 167494067
PubChem CID167494067
Molecular FormulaC25H28BrNO2S
Molecular Weight486.48 g/mol
Exact Mass485.10
IUPAC Name—
SMILESCC(C)S(=O)c1cccc(C(=O)N2CC3(CCC4(CC4)CC3)c3cc(Br)ccc32)c1
InChIInChI=1S/C25H28BrNO2S/c1-17(2)30(29)20-5-3-4-18(14-20)23(28)27-16-25(12-10-24(8-9-24)11-13-25)21-15-19(26)6-7-22(21)27/h3-7,14-15,17H,8-13,16H2,1-2H3
InChIKeyLYKMZMIEENOQBE-UHFFFAOYSA-N
XLogP6.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 167494067?
The IUPAC name of CID 167494067 (CID 167494067) is not available.
What is the SMILES notation for CID 167494067?
The canonical SMILES for CID 167494067 is CC(C)S(=O)c1cccc(C(=O)N2CC3(CCC4(CC4)CC3)c3cc(Br)ccc32)c1.
What is the InChIKey of CID 167494067?
The InChIKey is LYKMZMIEENOQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrNO2S/c1-17(2)30(29)20-5-3-4-18(14-20)23(28)27-16-25(12-10-24(8-9-24)11-13-25)21-15-19(26)6-7-22(21)27/h3-7,14-15,17H,8-13,16H2,1-2H3.
What are the key properties of CID 167494067?
CID 167494067 has a molecular weight of 486.48 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167494067 is sourced from PubChem (CID 167494067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).