CID 134804050

C24H22N4O3S — CID 134804050

IUPAC—
SMILESN#Cc1cccnc1-c1ccc(C(=O)N2CCC(N[S+](=O)([O-])c3ccccc3)CC2)cc1
InChIInChI=1S/C24H22N4O3S/c25-17-20-5-4-14-26-23(20)18-8-10-19(11-9-18)24(29)28-15-12-21(13-16-28)27-32(30,31)22-6-2-1-3-7-22/h1-11,14,21H,12-13,15-16H2,(H-,27,30,31)
InChIKeyFIVQDQSNXQITDF-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.42
Rot. Bonds5

About CID 134804050

CID 134804050 (PubChem CID 134804050) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol.

Molecular Properties

Compound NameCID 134804050
PubChem CID134804050
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name—
SMILESN#Cc1cccnc1-c1ccc(C(=O)N2CCC(N[S+](=O)([O-])c3ccccc3)CC2)cc1
InChIInChI=1S/C24H22N4O3S/c25-17-20-5-4-14-26-23(20)18-8-10-19(11-9-18)24(29)28-15-12-21(13-16-28)27-32(30,31)22-6-2-1-3-7-22/h1-11,14,21H,12-13,15-16H2,(H-,27,30,31)
InChIKeyFIVQDQSNXQITDF-UHFFFAOYSA-N
XLogP3.42
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 134804050?
The IUPAC name of CID 134804050 (CID 134804050) is not available.
What is the SMILES notation for CID 134804050?
The canonical SMILES for CID 134804050 is N#Cc1cccnc1-c1ccc(C(=O)N2CCC(N[S+](=O)([O-])c3ccccc3)CC2)cc1.
What is the InChIKey of CID 134804050?
The InChIKey is FIVQDQSNXQITDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c25-17-20-5-4-14-26-23(20)18-8-10-19(11-9-18)24(29)28-15-12-21(13-16-28)27-32(30,31)22-6-2-1-3-7-22/h1-11,14,21H,12-13,15-16H2,(H-,27,30,31).
What are the key properties of CID 134804050?
CID 134804050 has a molecular weight of 446.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134804050 is sourced from PubChem (CID 134804050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).