CID 134792540

C19H20ClN3O3S — CID 134792540

IUPAC—
SMILESC[S+](=O)([O-])N1CC2(Cc3ccccc31)CN(C(=O)Nc1ccc(Cl)cc1)C2
InChIInChI=1S/C19H20ClN3O3S/c1-27(25,26)23-13-19(10-14-4-2-3-5-17(14)23)11-22(12-19)18(24)21-16-8-6-15(20)7-9-16/h2-9H,10-13H2,1H3,(H-,21,24,25,26)
InChIKeyIHQJFMVNBLZREL-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.41
Rot. Bonds2

About CID 134792540

CID 134792540 (PubChem CID 134792540) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol.

Molecular Properties

Compound NameCID 134792540
PubChem CID134792540
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name—
SMILESC[S+](=O)([O-])N1CC2(Cc3ccccc31)CN(C(=O)Nc1ccc(Cl)cc1)C2
InChIInChI=1S/C19H20ClN3O3S/c1-27(25,26)23-13-19(10-14-4-2-3-5-17(14)23)11-22(12-19)18(24)21-16-8-6-15(20)7-9-16/h2-9H,10-13H2,1H3,(H-,21,24,25,26)
InChIKeyIHQJFMVNBLZREL-UHFFFAOYSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 134792540?
The IUPAC name of CID 134792540 (CID 134792540) is not available.
What is the SMILES notation for CID 134792540?
The canonical SMILES for CID 134792540 is C[S+](=O)([O-])N1CC2(Cc3ccccc31)CN(C(=O)Nc1ccc(Cl)cc1)C2.
What is the InChIKey of CID 134792540?
The InChIKey is IHQJFMVNBLZREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-27(25,26)23-13-19(10-14-4-2-3-5-17(14)23)11-22(12-19)18(24)21-16-8-6-15(20)7-9-16/h2-9H,10-13H2,1H3,(H-,21,24,25,26).
What are the key properties of CID 134792540?
CID 134792540 has a molecular weight of 405.91 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134792540 is sourced from PubChem (CID 134792540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).