CID 134807834

C22H20FN3O3S — CID 134807834

IUPAC—
SMILESO=C(Nc1cccnc1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1
InChIInChI=1S/C22H20FN3O3S/c23-18-10-8-16(9-11-18)21-13-17(22(27)25-19-5-4-12-24-14-19)15-26(21)30(28,29)20-6-2-1-3-7-20/h1-12,14,17,21H,13,15H2,(H-,25,27,28,29)/t17-,21+/m1/s1
InChIKeyVBPDZJOVZRNQPS-UTKZUKDTSA-N
MW425.49 g/mol
LogP3.83
Rot. Bonds5

About CID 134807834

CID 134807834 (PubChem CID 134807834) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol.

Molecular Properties

Compound NameCID 134807834
PubChem CID134807834
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name—
SMILESO=C(Nc1cccnc1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1
InChIInChI=1S/C22H20FN3O3S/c23-18-10-8-16(9-11-18)21-13-17(22(27)25-19-5-4-12-24-14-19)15-26(21)30(28,29)20-6-2-1-3-7-20/h1-12,14,17,21H,13,15H2,(H-,25,27,28,29)/t17-,21+/m1/s1
InChIKeyVBPDZJOVZRNQPS-UTKZUKDTSA-N
XLogP3.83
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
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

CID 134809126
CID 134809126
CID 134810124
CID 134810124
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 134808798
CID 134810513
CID 134810513
1-[(4-fluorophenyl)methyl]-N-pyridin-3-ylpiperidine-4-carboxamide
CID 40921983
3-(pyridin-3-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63788700
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 134805383
(1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133142629
4-hydroxy-N-pyridin-3-ylcyclohexane-1-carboxamide
CID 112524091
4-N-(4-fluorophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150302
N-pyridin-3-yl-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511163
(3S)-2,3-diphenyl-N-pyridin-3-yl-3,4-dihydropyrazole-5-carboxamide
CID 39997388

Frequently Asked Questions

What is the IUPAC name of CID 134807834?
The IUPAC name of CID 134807834 (CID 134807834) is not available.
What is the SMILES notation for CID 134807834?
The canonical SMILES for CID 134807834 is O=C(Nc1cccnc1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1.
What is the InChIKey of CID 134807834?
The InChIKey is VBPDZJOVZRNQPS-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c23-18-10-8-16(9-11-18)21-13-17(22(27)25-19-5-4-12-24-14-19)15-26(21)30(28,29)20-6-2-1-3-7-20/h1-12,14,17,21H,13,15H2,(H-,25,27,28,29)/t17-,21+/m1/s1.
What are the key properties of CID 134807834?
CID 134807834 has a molecular weight of 425.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807834 is sourced from PubChem (CID 134807834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).