CID 134810513

C20H22FN3O3S — CID 134810513

IUPAC—
SMILESCN(C(=O)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1)c1cccnc1
InChIInChI=1S/C20H22FN3O3S/c1-23(17-3-2-10-22-12-17)20(25)15-11-19(14-4-6-16(21)7-5-14)24(13-15)28(26,27)18-8-9-18/h2-7,10,12,15,18-19H,8-9,11,13H2,1H3/t15-,19-/m1/s1
InChIKeyFIMHPWJFSVHTRR-DNVCBOLYSA-N
MW403.48 g/mol
LogP2.95
Rot. Bonds5

About CID 134810513

CID 134810513 (PubChem CID 134810513) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol.

Molecular Properties

Compound NameCID 134810513
PubChem CID134810513
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name—
SMILESCN(C(=O)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1)c1cccnc1
InChIInChI=1S/C20H22FN3O3S/c1-23(17-3-2-10-22-12-17)20(25)15-11-19(14-4-6-16(21)7-5-14)24(13-15)28(26,27)18-8-9-18/h2-7,10,12,15,18-19H,8-9,11,13H2,1H3/t15-,19-/m1/s1
InChIKeyFIMHPWJFSVHTRR-DNVCBOLYSA-N
XLogP2.95
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of CID 134810513?
The IUPAC name of CID 134810513 (CID 134810513) is not available.
What is the SMILES notation for CID 134810513?
The canonical SMILES for CID 134810513 is CN(C(=O)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1)c1cccnc1.
What is the InChIKey of CID 134810513?
The InChIKey is FIMHPWJFSVHTRR-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-23(17-3-2-10-22-12-17)20(25)15-11-19(14-4-6-16(21)7-5-14)24(13-15)28(26,27)18-8-9-18/h2-7,10,12,15,18-19H,8-9,11,13H2,1H3/t15-,19-/m1/s1.
What are the key properties of CID 134810513?
CID 134810513 has a molecular weight of 403.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134810513 is sourced from PubChem (CID 134810513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).