CID 134795830

C23H24N2O4S2 — CID 134795830

IUPAC—
SMILESCOc1cccc(-c2ccc(C(=O)N3CCC(N[S+](=O)([O-])c4cccs4)CC3)cc2)c1
InChIInChI=1S/C23H24N2O4S2/c1-29-21-5-2-4-19(16-21)17-7-9-18(10-8-17)23(26)25-13-11-20(12-14-25)24-31(27,28)22-6-3-15-30-22/h2-10,15-16,20H,11-14H2,1H3,(H-,24,27,28)
InChIKeyVNMZVKFLLWMHLI-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.22
Rot. Bonds6

About CID 134795830

CID 134795830 (PubChem CID 134795830) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol.

Molecular Properties

Compound NameCID 134795830
PubChem CID134795830
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC Name—
SMILESCOc1cccc(-c2ccc(C(=O)N3CCC(N[S+](=O)([O-])c4cccs4)CC3)cc2)c1
InChIInChI=1S/C23H24N2O4S2/c1-29-21-5-2-4-19(16-21)17-7-9-18(10-8-17)23(26)25-13-11-20(12-14-25)24-31(27,28)22-6-3-15-30-22/h2-10,15-16,20H,11-14H2,1H3,(H-,24,27,28)
InChIKeyVNMZVKFLLWMHLI-UHFFFAOYSA-N
XLogP4.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.22
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 134795830?
The IUPAC name of CID 134795830 (CID 134795830) is not available.
What is the SMILES notation for CID 134795830?
The canonical SMILES for CID 134795830 is COc1cccc(-c2ccc(C(=O)N3CCC(N[S+](=O)([O-])c4cccs4)CC3)cc2)c1.
What is the InChIKey of CID 134795830?
The InChIKey is VNMZVKFLLWMHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-29-21-5-2-4-19(16-21)17-7-9-18(10-8-17)23(26)25-13-11-20(12-14-25)24-31(27,28)22-6-3-15-30-22/h2-10,15-16,20H,11-14H2,1H3,(H-,24,27,28).
What are the key properties of CID 134795830?
CID 134795830 has a molecular weight of 456.59 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134795830 is sourced from PubChem (CID 134795830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).