CID 134788009

C21H24N4O4S — CID 134788009

IUPAC—
SMILESCCc1nc2c(c(-c3ccc(OC)cc3)n1)CN([S+](=O)([O-])c1c(C)noc1C)CC2
InChIInChI=1S/C21H24N4O4S/c1-5-19-22-18-10-11-25(30(26,27)21-13(2)24-29-14(21)3)12-17(18)20(23-19)15-6-8-16(28-4)9-7-15/h6-9H,5,10-12H2,1-4H3
InChIKeyYKXUZUNATYABSK-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.28
Rot. Bonds5

About CID 134788009

CID 134788009 (PubChem CID 134788009) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol.

Molecular Properties

Compound NameCID 134788009
PubChem CID134788009
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name—
SMILESCCc1nc2c(c(-c3ccc(OC)cc3)n1)CN([S+](=O)([O-])c1c(C)noc1C)CC2
InChIInChI=1S/C21H24N4O4S/c1-5-19-22-18-10-11-25(30(26,27)21-13(2)24-29-14(21)3)12-17(18)20(23-19)15-6-8-16(28-4)9-7-15/h6-9H,5,10-12H2,1-4H3
InChIKeyYKXUZUNATYABSK-UHFFFAOYSA-N
XLogP3.28
TPSA104.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 134793004
CID 134791442
CID 134791442
CID 134792855
CID 134792855
CID 134788161
CID 134788161
CID 134789683
CID 134789683
CID 134790948
CID 134790948
CID 137299073
CID 137299073
CID 134788645
CID 134788645
CID 134790184
CID 134790184
CID 134792952
CID 134792952
CID 134793277
CID 134793277
CID 134793714
CID 134793714

Frequently Asked Questions

What is the IUPAC name of CID 134788009?
The IUPAC name of CID 134788009 (CID 134788009) is not available.
What is the SMILES notation for CID 134788009?
The canonical SMILES for CID 134788009 is CCc1nc2c(c(-c3ccc(OC)cc3)n1)CN([S+](=O)([O-])c1c(C)noc1C)CC2.
What is the InChIKey of CID 134788009?
The InChIKey is YKXUZUNATYABSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-5-19-22-18-10-11-25(30(26,27)21-13(2)24-29-14(21)3)12-17(18)20(23-19)15-6-8-16(28-4)9-7-15/h6-9H,5,10-12H2,1-4H3.
What are the key properties of CID 134788009?
CID 134788009 has a molecular weight of 428.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788009 is sourced from PubChem (CID 134788009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).