CID 134800401

C22H22F3N5O3S — CID 134800401

IUPAC—
SMILESO=C(C1CCCN1[S+](=O)([O-])c1cccc(C(F)(F)F)c1)N1CCC(c2nc3ccncc3[nH]2)C1
InChIInChI=1S/C22H22F3N5O3S/c23-22(24,25)15-3-1-4-16(11-15)34(32,33)30-9-2-5-19(30)21(31)29-10-7-14(13-29)20-27-17-6-8-26-12-18(17)28-20/h1,3-4,6,8,11-12,14,19H,2,5,7,9-10,13H2,(H-,26,27,28,32,33)
InChIKeyIQEIIRLIJIPZQH-UHFFFAOYSA-N
MW493.51 g/mol
LogP3.36
Rot. Bonds4

About CID 134800401

CID 134800401 (PubChem CID 134800401) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol.

Molecular Properties

Compound NameCID 134800401
PubChem CID134800401
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name—
SMILESO=C(C1CCCN1[S+](=O)([O-])c1cccc(C(F)(F)F)c1)N1CCC(c2nc3ccncc3[nH]2)C1
InChIInChI=1S/C22H22F3N5O3S/c23-22(24,25)15-3-1-4-16(11-15)34(32,33)30-9-2-5-19(30)21(31)29-10-7-14(13-29)20-27-17-6-8-26-12-18(17)28-20/h1,3-4,6,8,11-12,14,19H,2,5,7,9-10,13H2,(H-,26,27,28,32,33)
InChIKeyIQEIIRLIJIPZQH-UHFFFAOYSA-N
XLogP3.36
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
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 134800401?
The IUPAC name of CID 134800401 (CID 134800401) is not available.
What is the SMILES notation for CID 134800401?
The canonical SMILES for CID 134800401 is O=C(C1CCCN1[S+](=O)([O-])c1cccc(C(F)(F)F)c1)N1CCC(c2nc3ccncc3[nH]2)C1.
What is the InChIKey of CID 134800401?
The InChIKey is IQEIIRLIJIPZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c23-22(24,25)15-3-1-4-16(11-15)34(32,33)30-9-2-5-19(30)21(31)29-10-7-14(13-29)20-27-17-6-8-26-12-18(17)28-20/h1,3-4,6,8,11-12,14,19H,2,5,7,9-10,13H2,(H-,26,27,28,32,33).
What are the key properties of CID 134800401?
CID 134800401 has a molecular weight of 493.51 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134800401 is sourced from PubChem (CID 134800401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).