CID 134793277

C20H21ClN4O3S — CID 134793277

IUPAC—
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CN([S+](=O)([O-])c1c(C)noc1C)CC2
InChIInChI=1S/C20H21ClN4O3S/c1-4-18-22-17-9-10-25(29(26,27)20-12(2)24-28-13(20)3)11-16(17)19(23-18)14-5-7-15(21)8-6-14/h5-8H,4,9-11H2,1-3H3
InChIKeyYMXUIZRACJQQOR-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.93
Rot. Bonds4

About CID 134793277

CID 134793277 (PubChem CID 134793277) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol.

Molecular Properties

Compound NameCID 134793277
PubChem CID134793277
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name—
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CN([S+](=O)([O-])c1c(C)noc1C)CC2
InChIInChI=1S/C20H21ClN4O3S/c1-4-18-22-17-9-10-25(29(26,27)20-12(2)24-28-13(20)3)11-16(17)19(23-18)14-5-7-15(21)8-6-14/h5-8H,4,9-11H2,1-3H3
InChIKeyYMXUIZRACJQQOR-UHFFFAOYSA-N
XLogP3.93
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 134793277 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134793277?
The IUPAC name of CID 134793277 (CID 134793277) is not available.
What is the SMILES notation for CID 134793277?
The canonical SMILES for CID 134793277 is CCc1nc2c(c(-c3ccc(Cl)cc3)n1)CN([S+](=O)([O-])c1c(C)noc1C)CC2.
What is the InChIKey of CID 134793277?
The InChIKey is YMXUIZRACJQQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-4-18-22-17-9-10-25(29(26,27)20-12(2)24-28-13(20)3)11-16(17)19(23-18)14-5-7-15(21)8-6-14/h5-8H,4,9-11H2,1-3H3.
What are the key properties of CID 134793277?
CID 134793277 has a molecular weight of 432.93 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793277 is sourced from PubChem (CID 134793277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).