CID 134801399

C24H26N4O3S — CID 134801399

IUPAC—
SMILESCc1nn(-c2ccccc2)c2c1C(C(C)C)N(C1CN([S+](=O)([O-])c3ccccc3)C1)C2=O
InChIInChI=1S/C24H26N4O3S/c1-16(2)22-21-17(3)25-28(18-10-6-4-7-11-18)23(21)24(29)27(22)19-14-26(15-19)32(30,31)20-12-8-5-9-13-20/h4-13,16,19,22H,14-15H2,1-3H3
InChIKeyJOSDIFAXAQRTKE-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.62
Rot. Bonds5

About CID 134801399

CID 134801399 (PubChem CID 134801399) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol.

Molecular Properties

Compound NameCID 134801399
PubChem CID134801399
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name—
SMILESCc1nn(-c2ccccc2)c2c1C(C(C)C)N(C1CN([S+](=O)([O-])c3ccccc3)C1)C2=O
InChIInChI=1S/C24H26N4O3S/c1-16(2)22-21-17(3)25-28(18-10-6-4-7-11-18)23(21)24(29)27(22)19-14-26(15-19)32(30,31)20-12-8-5-9-13-20/h4-13,16,19,22H,14-15H2,1-3H3
InChIKeyJOSDIFAXAQRTKE-UHFFFAOYSA-N
XLogP3.62
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
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 134801399?
The IUPAC name of CID 134801399 (CID 134801399) is not available.
What is the SMILES notation for CID 134801399?
The canonical SMILES for CID 134801399 is Cc1nn(-c2ccccc2)c2c1C(C(C)C)N(C1CN([S+](=O)([O-])c3ccccc3)C1)C2=O.
What is the InChIKey of CID 134801399?
The InChIKey is JOSDIFAXAQRTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-16(2)22-21-17(3)25-28(18-10-6-4-7-11-18)23(21)24(29)27(22)19-14-26(15-19)32(30,31)20-12-8-5-9-13-20/h4-13,16,19,22H,14-15H2,1-3H3.
What are the key properties of CID 134801399?
CID 134801399 has a molecular weight of 450.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134801399 is sourced from PubChem (CID 134801399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).