CID 134792952

C21H24N4O4S — CID 134792952

IUPAC—
SMILESCOc1ccc(-c2nc(C)nc3c2CCN([S+](=O)([O-])c2c(C)noc2C)CC3)cc1
InChIInChI=1S/C21H24N4O4S/c1-13-21(14(2)29-24-13)30(26,27)25-11-9-18-19(10-12-25)22-15(3)23-20(18)16-5-7-17(28-4)8-6-16/h5-8H,9-12H2,1-4H3
InChIKeyUJRLQRYKSHRDSN-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.07
Rot. Bonds4

About CID 134792952

CID 134792952 (PubChem CID 134792952) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol.

Molecular Properties

Compound NameCID 134792952
PubChem CID134792952
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name—
SMILESCOc1ccc(-c2nc(C)nc3c2CCN([S+](=O)([O-])c2c(C)noc2C)CC3)cc1
InChIInChI=1S/C21H24N4O4S/c1-13-21(14(2)29-24-13)30(26,27)25-11-9-18-19(10-12-25)22-15(3)23-20(18)16-5-7-17(28-4)8-6-16/h5-8H,9-12H2,1-4H3
InChIKeyUJRLQRYKSHRDSN-UHFFFAOYSA-N
XLogP3.07
TPSA104.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of CID 134792952?
The IUPAC name of CID 134792952 (CID 134792952) is not available.
What is the SMILES notation for CID 134792952?
The canonical SMILES for CID 134792952 is COc1ccc(-c2nc(C)nc3c2CCN([S+](=O)([O-])c2c(C)noc2C)CC3)cc1.
What is the InChIKey of CID 134792952?
The InChIKey is UJRLQRYKSHRDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13-21(14(2)29-24-13)30(26,27)25-11-9-18-19(10-12-25)22-15(3)23-20(18)16-5-7-17(28-4)8-6-16/h5-8H,9-12H2,1-4H3.
What are the key properties of CID 134792952?
CID 134792952 has a molecular weight of 428.51 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134792952 is sourced from PubChem (CID 134792952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).