CID 134787194

C19H21FN2O5S — CID 134787194

IUPAC—
SMILESC[S+](=O)([O-])Nc1ccc(C(O)[C@H]2COCC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C19H21FN2O5S/c1-28(25,26)21-16-8-4-14(5-9-16)19(24)17-11-27-12-18(23)22(17)10-13-2-6-15(20)7-3-13/h2-9,17,19,24H,10-12H2,1H3,(H-,21,25,26)/t17-,19?/m1/s1
InChIKeyNWEGLPYCRTWLOO-DUSLRRAJSA-N
MW408.45 g/mol
LogP1.87
Rot. Bonds6

About CID 134787194

CID 134787194 (PubChem CID 134787194) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol.

Molecular Properties

Compound NameCID 134787194
PubChem CID134787194
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name—
SMILESC[S+](=O)([O-])Nc1ccc(C(O)[C@H]2COCC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C19H21FN2O5S/c1-28(25,26)21-16-8-4-14(5-9-16)19(24)17-11-27-12-18(23)22(17)10-13-2-6-15(20)7-3-13/h2-9,17,19,24H,10-12H2,1H3,(H-,21,25,26)/t17-,19?/m1/s1
InChIKeyNWEGLPYCRTWLOO-DUSLRRAJSA-N
XLogP1.87
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
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 134787194?
The IUPAC name of CID 134787194 (CID 134787194) is not available.
What is the SMILES notation for CID 134787194?
The canonical SMILES for CID 134787194 is C[S+](=O)([O-])Nc1ccc(C(O)[C@H]2COCC(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of CID 134787194?
The InChIKey is NWEGLPYCRTWLOO-DUSLRRAJSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-28(25,26)21-16-8-4-14(5-9-16)19(24)17-11-27-12-18(23)22(17)10-13-2-6-15(20)7-3-13/h2-9,17,19,24H,10-12H2,1H3,(H-,21,25,26)/t17-,19?/m1/s1.
What are the key properties of CID 134787194?
CID 134787194 has a molecular weight of 408.45 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787194 is sourced from PubChem (CID 134787194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).