CID 134796129

C23H24N2O4S2 — CID 134796129

IUPAC—
SMILESCOc1ccccc1-c1ccc(C(=O)N2CCC(N[S+](=O)([O-])c3cccs3)CC2)cc1
InChIInChI=1S/C23H24N2O4S2/c1-29-21-6-3-2-5-20(21)17-8-10-18(11-9-17)23(26)25-14-12-19(13-15-25)24-31(27,28)22-7-4-16-30-22/h2-11,16,19H,12-15H2,1H3,(H-,24,27,28)
InChIKeyYNCCKGVFFYPORB-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.22
Rot. Bonds6

About CID 134796129

CID 134796129 (PubChem CID 134796129) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol.

Molecular Properties

Compound NameCID 134796129
PubChem CID134796129
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC Name—
SMILESCOc1ccccc1-c1ccc(C(=O)N2CCC(N[S+](=O)([O-])c3cccs3)CC2)cc1
InChIInChI=1S/C23H24N2O4S2/c1-29-21-6-3-2-5-20(21)17-8-10-18(11-9-17)23(26)25-14-12-19(13-15-25)24-31(27,28)22-7-4-16-30-22/h2-11,16,19H,12-15H2,1H3,(H-,24,27,28)
InChIKeyYNCCKGVFFYPORB-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 134796129?
The IUPAC name of CID 134796129 (CID 134796129) is not available.
What is the SMILES notation for CID 134796129?
The canonical SMILES for CID 134796129 is COc1ccccc1-c1ccc(C(=O)N2CCC(N[S+](=O)([O-])c3cccs3)CC2)cc1.
What is the InChIKey of CID 134796129?
The InChIKey is YNCCKGVFFYPORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-29-21-6-3-2-5-20(21)17-8-10-18(11-9-17)23(26)25-14-12-19(13-15-25)24-31(27,28)22-7-4-16-30-22/h2-11,16,19H,12-15H2,1H3,(H-,24,27,28).
What are the key properties of CID 134796129?
CID 134796129 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 134796129 is sourced from PubChem (CID 134796129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).