CID 134789881

C20H18Cl2N4O4S — CID 134789881

IUPAC—
SMILESCOc1cccc([S+](=O)([O-])N2CCn3cc(C(=O)Nc4ccc(Cl)cc4Cl)nc3C2)c1
InChIInChI=1S/C20H18Cl2N4O4S/c1-30-14-3-2-4-15(10-14)31(28,29)26-8-7-25-11-18(23-19(25)12-26)20(27)24-17-6-5-13(21)9-16(17)22/h2-6,9-11H,7-8,12H2,1H3,(H-,24,27,28,29)
InChIKeyIMIBOKLSKHPYHN-UHFFFAOYSA-N
MW481.36 g/mol
LogP3.87
Rot. Bonds5

About CID 134789881

CID 134789881 (PubChem CID 134789881) has the molecular formula C20H18Cl2N4O4S and a molecular weight of 481.36 g/mol.

Molecular Properties

Compound NameCID 134789881
PubChem CID134789881
Molecular FormulaC20H18Cl2N4O4S
Molecular Weight481.36 g/mol
Exact Mass480.04
IUPAC Name—
SMILESCOc1cccc([S+](=O)([O-])N2CCn3cc(C(=O)Nc4ccc(Cl)cc4Cl)nc3C2)c1
InChIInChI=1S/C20H18Cl2N4O4S/c1-30-14-3-2-4-15(10-14)31(28,29)26-8-7-25-11-18(23-19(25)12-26)20(27)24-17-6-5-13(21)9-16(17)22/h2-6,9-11H,7-8,12H2,1H3,(H-,24,27,28,29)
InChIKeyIMIBOKLSKHPYHN-UHFFFAOYSA-N
XLogP3.87
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134789881?
The IUPAC name of CID 134789881 (CID 134789881) is not available.
What is the SMILES notation for CID 134789881?
The canonical SMILES for CID 134789881 is COc1cccc([S+](=O)([O-])N2CCn3cc(C(=O)Nc4ccc(Cl)cc4Cl)nc3C2)c1.
What is the InChIKey of CID 134789881?
The InChIKey is IMIBOKLSKHPYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4S/c1-30-14-3-2-4-15(10-14)31(28,29)26-8-7-25-11-18(23-19(25)12-26)20(27)24-17-6-5-13(21)9-16(17)22/h2-6,9-11H,7-8,12H2,1H3,(H-,24,27,28,29).
What are the key properties of CID 134789881?
CID 134789881 has a molecular weight of 481.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789881 is sourced from PubChem (CID 134789881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).