CID 134798837

C23H26ClN3O3S — CID 134798837

IUPAC—
SMILESCc1ccc(-c2ccccc2CN2CCN([S+](=O)([O-])c3c(C)noc3C)CC2)cc1Cl
InChIInChI=1S/C23H26ClN3O3S/c1-16-8-9-19(14-22(16)24)21-7-5-4-6-20(21)15-26-10-12-27(13-11-26)31(28,29)23-17(2)25-30-18(23)3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyLXHVRKLKTURPJQ-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.64
Rot. Bonds5

About CID 134798837

CID 134798837 (PubChem CID 134798837) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol.

Molecular Properties

Compound NameCID 134798837
PubChem CID134798837
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name—
SMILESCc1ccc(-c2ccccc2CN2CCN([S+](=O)([O-])c3c(C)noc3C)CC2)cc1Cl
InChIInChI=1S/C23H26ClN3O3S/c1-16-8-9-19(14-22(16)24)21-7-5-4-6-20(21)15-26-10-12-27(13-11-26)31(28,29)23-17(2)25-30-18(23)3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyLXHVRKLKTURPJQ-UHFFFAOYSA-N
XLogP4.64
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.64
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 134798837?
The IUPAC name of CID 134798837 (CID 134798837) is not available.
What is the SMILES notation for CID 134798837?
The canonical SMILES for CID 134798837 is Cc1ccc(-c2ccccc2CN2CCN([S+](=O)([O-])c3c(C)noc3C)CC2)cc1Cl.
What is the InChIKey of CID 134798837?
The InChIKey is LXHVRKLKTURPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-16-8-9-19(14-22(16)24)21-7-5-4-6-20(21)15-26-10-12-27(13-11-26)31(28,29)23-17(2)25-30-18(23)3/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of CID 134798837?
CID 134798837 has a molecular weight of 460.00 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134798837 is sourced from PubChem (CID 134798837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).