CID 137299073

C21H24N4O4S — CID 137299073

IUPAC—
SMILESCc1noc(C)c1[S+](=O)([O-])N1CCc2nc(C(C)C)nc(-c3ccc(O)cc3)c2C1
InChIInChI=1S/C21H24N4O4S/c1-12(2)21-22-18-9-10-25(30(27,28)20-13(3)24-29-14(20)4)11-17(18)19(23-21)15-5-7-16(26)8-6-15/h5-8,12H,9-11H2,1-4H3,(H-,22,23,26,27,28)
InChIKeyNOJJYHJMJFIFFJ-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.54
Rot. Bonds4

About CID 137299073

CID 137299073 (PubChem CID 137299073) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol.

Molecular Properties

Compound NameCID 137299073
PubChem CID137299073
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name—
SMILESCc1noc(C)c1[S+](=O)([O-])N1CCc2nc(C(C)C)nc(-c3ccc(O)cc3)c2C1
InChIInChI=1S/C21H24N4O4S/c1-12(2)21-22-18-9-10-25(30(27,28)20-13(3)24-29-14(20)4)11-17(18)19(23-21)15-5-7-16(26)8-6-15/h5-8,12H,9-11H2,1-4H3,(H-,22,23,26,27,28)
InChIKeyNOJJYHJMJFIFFJ-UHFFFAOYSA-N
XLogP3.54
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 137299073?
The IUPAC name of CID 137299073 (CID 137299073) is not available.
What is the SMILES notation for CID 137299073?
The canonical SMILES for CID 137299073 is Cc1noc(C)c1[S+](=O)([O-])N1CCc2nc(C(C)C)nc(-c3ccc(O)cc3)c2C1.
What is the InChIKey of CID 137299073?
The InChIKey is NOJJYHJMJFIFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-12(2)21-22-18-9-10-25(30(27,28)20-13(3)24-29-14(20)4)11-17(18)19(23-21)15-5-7-16(26)8-6-15/h5-8,12H,9-11H2,1-4H3,(H-,22,23,26,27,28).
What are the key properties of CID 137299073?
CID 137299073 has a molecular weight of 428.51 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137299073 is sourced from PubChem (CID 137299073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).