CID 134790967

C19H19ClN2O4S — CID 134790967

IUPAC—
SMILESO=C(c1ccc(Cl)cc1)N1CCC2(CC1)COc1ccccc1[S+](=O)([O-])N2
InChIInChI=1S/C19H19ClN2O4S/c20-15-7-5-14(6-8-15)18(23)22-11-9-19(10-12-22)13-26-16-3-1-2-4-17(16)27(24,25)21-19/h1-8H,9-13H2,(H-,21,24,25)
InChIKeyMNYKLQURPAZQMH-UHFFFAOYSA-N
MW406.89 g/mol
LogP2.90
Rot. Bonds1

About CID 134790967

CID 134790967 (PubChem CID 134790967) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol.

Molecular Properties

Compound NameCID 134790967
PubChem CID134790967
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name—
SMILESO=C(c1ccc(Cl)cc1)N1CCC2(CC1)COc1ccccc1[S+](=O)([O-])N2
InChIInChI=1S/C19H19ClN2O4S/c20-15-7-5-14(6-8-15)18(23)22-11-9-19(10-12-22)13-26-16-3-1-2-4-17(16)27(24,25)21-19/h1-8H,9-13H2,(H-,21,24,25)
InChIKeyMNYKLQURPAZQMH-UHFFFAOYSA-N
XLogP2.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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CID 134791990
CID 134791990

Frequently Asked Questions

What is the IUPAC name of CID 134790967?
The IUPAC name of CID 134790967 (CID 134790967) is not available.
What is the SMILES notation for CID 134790967?
The canonical SMILES for CID 134790967 is O=C(c1ccc(Cl)cc1)N1CCC2(CC1)COc1ccccc1[S+](=O)([O-])N2.
What is the InChIKey of CID 134790967?
The InChIKey is MNYKLQURPAZQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c20-15-7-5-14(6-8-15)18(23)22-11-9-19(10-12-22)13-26-16-3-1-2-4-17(16)27(24,25)21-19/h1-8H,9-13H2,(H-,21,24,25).
What are the key properties of CID 134790967?
CID 134790967 has a molecular weight of 406.89 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790967 is sourced from PubChem (CID 134790967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).