CID 134810583

C20H27FN2O4S — CID 134810583

IUPAC—
SMILESCC1(C)C(=O)N(Cc2ccccc2F)[C@H]2CN(C3CCOCC3)C[C@H]2[S+]1(=O)[O-]
InChIInChI=1S/C20H27FN2O4S/c1-20(2)19(24)23(11-14-5-3-4-6-16(14)21)17-12-22(13-18(17)28(20,25)26)15-7-9-27-10-8-15/h3-6,15,17-18H,7-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyPPERBBPXTQOWIJ-ZWKOTPCHSA-N
MW410.51 g/mol
LogP1.81
Rot. Bonds3

About CID 134810583

CID 134810583 (PubChem CID 134810583) has the molecular formula C20H27FN2O4S and a molecular weight of 410.51 g/mol.

Molecular Properties

Compound NameCID 134810583
PubChem CID134810583
Molecular FormulaC20H27FN2O4S
Molecular Weight410.51 g/mol
Exact Mass410.17
IUPAC Name—
SMILESCC1(C)C(=O)N(Cc2ccccc2F)[C@H]2CN(C3CCOCC3)C[C@H]2[S+]1(=O)[O-]
InChIInChI=1S/C20H27FN2O4S/c1-20(2)19(24)23(11-14-5-3-4-6-16(14)21)17-12-22(13-18(17)28(20,25)26)15-7-9-27-10-8-15/h3-6,15,17-18H,7-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyPPERBBPXTQOWIJ-ZWKOTPCHSA-N
XLogP1.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 51.81
H-Bond Donors ≤ 50
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 134810583?
The IUPAC name of CID 134810583 (CID 134810583) is not available.
What is the SMILES notation for CID 134810583?
The canonical SMILES for CID 134810583 is CC1(C)C(=O)N(Cc2ccccc2F)[C@H]2CN(C3CCOCC3)C[C@H]2[S+]1(=O)[O-].
What is the InChIKey of CID 134810583?
The InChIKey is PPERBBPXTQOWIJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H27FN2O4S/c1-20(2)19(24)23(11-14-5-3-4-6-16(14)21)17-12-22(13-18(17)28(20,25)26)15-7-9-27-10-8-15/h3-6,15,17-18H,7-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of CID 134810583?
CID 134810583 has a molecular weight of 410.51 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134810583 is sourced from PubChem (CID 134810583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).