CID 173417577

C13H19ClN2O4S — CID 173417577

IUPAC—
SMILESC=CC=CN(C)Sc1cccc(N(C)C)c1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C13H18N2S.ClHO4/c1-5-6-10-15(4)16-13-9-7-8-12(11-13)14(2)3;2-1(3,4)5/h5-11H,1H2,2-4H3;(H,2,3,4,5)
InChIKeyHCDLLLXOPNZWMY-UHFFFAOYSA-N
MW334.83 g/mol
LogP-0.73
Rot. Bonds5

About CID 173417577

CID 173417577 (PubChem CID 173417577) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol.

Molecular Properties

Compound NameCID 173417577
PubChem CID173417577
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Name—
SMILESC=CC=CN(C)Sc1cccc(N(C)C)c1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C13H18N2S.ClHO4/c1-5-6-10-15(4)16-13-9-7-8-12(11-13)14(2)3;2-1(3,4)5/h5-11H,1H2,2-4H3;(H,2,3,4,5)
InChIKeyHCDLLLXOPNZWMY-UHFFFAOYSA-N
XLogP-0.73
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173417577?
The IUPAC name of CID 173417577 (CID 173417577) is not available.
What is the SMILES notation for CID 173417577?
The canonical SMILES for CID 173417577 is C=CC=CN(C)Sc1cccc(N(C)C)c1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of CID 173417577?
The InChIKey is HCDLLLXOPNZWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S.ClHO4/c1-5-6-10-15(4)16-13-9-7-8-12(11-13)14(2)3;2-1(3,4)5/h5-11H,1H2,2-4H3;(H,2,3,4,5).
What are the key properties of CID 173417577?
CID 173417577 has a molecular weight of 334.83 g/mol, XLogP of -0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173417577 is sourced from PubChem (CID 173417577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).