CID 134792855

C19H19ClN4O3S — CID 134792855

IUPAC—
SMILESCc1nc2c(c(-c3ccc(Cl)cc3)n1)CN([S+](=O)([O-])c1c(C)noc1C)CC2
InChIInChI=1S/C19H19ClN4O3S/c1-11-19(12(2)27-23-11)28(25,26)24-9-8-17-16(10-24)18(22-13(3)21-17)14-4-6-15(20)7-5-14/h4-7H,8-10H2,1-3H3
InChIKeyVMCFVBUZJOLOHN-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.67
Rot. Bonds3

About CID 134792855

CID 134792855 (PubChem CID 134792855) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol.

Molecular Properties

Compound NameCID 134792855
PubChem CID134792855
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name—
SMILESCc1nc2c(c(-c3ccc(Cl)cc3)n1)CN([S+](=O)([O-])c1c(C)noc1C)CC2
InChIInChI=1S/C19H19ClN4O3S/c1-11-19(12(2)27-23-11)28(25,26)24-9-8-17-16(10-24)18(22-13(3)21-17)14-4-6-15(20)7-5-14/h4-7H,8-10H2,1-3H3
InChIKeyVMCFVBUZJOLOHN-UHFFFAOYSA-N
XLogP3.67
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.67
H-Bond Donors ≤ 50
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 134792855?
The IUPAC name of CID 134792855 (CID 134792855) is not available.
What is the SMILES notation for CID 134792855?
The canonical SMILES for CID 134792855 is Cc1nc2c(c(-c3ccc(Cl)cc3)n1)CN([S+](=O)([O-])c1c(C)noc1C)CC2.
What is the InChIKey of CID 134792855?
The InChIKey is VMCFVBUZJOLOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-11-19(12(2)27-23-11)28(25,26)24-9-8-17-16(10-24)18(22-13(3)21-17)14-4-6-15(20)7-5-14/h4-7H,8-10H2,1-3H3.
What are the key properties of CID 134792855?
CID 134792855 has a molecular weight of 418.91 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134792855 is sourced from PubChem (CID 134792855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).