CID 134809135

C21H20FN3O3S — CID 134809135

IUPAC—
SMILESO=[S+]([O-])(Nc1ccccc1)c1ccc2c(c1)OCCN(Cc1ccncc1F)C2
InChIInChI=1S/C21H20FN3O3S/c22-20-13-23-9-8-16(20)14-25-10-11-28-21-12-19(7-6-17(21)15-25)29(26,27)24-18-4-2-1-3-5-18/h1-9,12-13H,10-11,14-15H2,(H-,24,26,27)
InChIKeyCIKWTRZKNLLRPB-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.63
Rot. Bonds5

About CID 134809135

CID 134809135 (PubChem CID 134809135) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol.

Molecular Properties

Compound NameCID 134809135
PubChem CID134809135
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name—
SMILESO=[S+]([O-])(Nc1ccccc1)c1ccc2c(c1)OCCN(Cc1ccncc1F)C2
InChIInChI=1S/C21H20FN3O3S/c22-20-13-23-9-8-16(20)14-25-10-11-28-21-12-19(7-6-17(21)15-25)29(26,27)24-18-4-2-1-3-5-18/h1-9,12-13H,10-11,14-15H2,(H-,24,26,27)
InChIKeyCIKWTRZKNLLRPB-UHFFFAOYSA-N
XLogP3.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.63
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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Related Compounds

4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
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N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyridine-3-sulfonamide
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N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]pyridine-3-sulfonamide
CID 127027388
4-Methyl-N-{3-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-benzenesulfonamide
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CID 134810554
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Frequently Asked Questions

What is the IUPAC name of CID 134809135?
The IUPAC name of CID 134809135 (CID 134809135) is not available.
What is the SMILES notation for CID 134809135?
The canonical SMILES for CID 134809135 is O=[S+]([O-])(Nc1ccccc1)c1ccc2c(c1)OCCN(Cc1ccncc1F)C2.
What is the InChIKey of CID 134809135?
The InChIKey is CIKWTRZKNLLRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c22-20-13-23-9-8-16(20)14-25-10-11-28-21-12-19(7-6-17(21)15-25)29(26,27)24-18-4-2-1-3-5-18/h1-9,12-13H,10-11,14-15H2,(H-,24,26,27).
What are the key properties of CID 134809135?
CID 134809135 has a molecular weight of 413.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134809135 is sourced from PubChem (CID 134809135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).