N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide

C25H28FN3O3S — CID 60570272

IUPACN-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NCC2(c3cccc(F)c3)CCOCC2)nc1
InChIInChI=1S/C25H28FN3O3S/c1-2-29(22-9-4-3-5-10-22)33(30,31)23-11-12-24(27-18-23)28-19-25(13-15-32-16-14-25)20-7-6-8-21(26)17-20/h3-12,17-18H,2,13-16,19H2,1H3,(H,27,28)
InChIKeyLAQSSVZIJKYSLF-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.60
Rot. Bonds8

About N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide

N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide (PubChem CID 60570272) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide
PubChem CID60570272
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC NameN-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NCC2(c3cccc(F)c3)CCOCC2)nc1
InChIInChI=1S/C25H28FN3O3S/c1-2-29(22-9-4-3-5-10-22)33(30,31)23-11-12-24(27-18-23)28-19-25(13-15-32-16-14-25)20-7-6-8-21(26)17-20/h3-12,17-18H,2,13-16,19H2,1H3,(H,27,28)
InChIKeyLAQSSVZIJKYSLF-UHFFFAOYSA-N
XLogP4.60
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide?
The IUPAC name of N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide (CID 60570272) is N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide.
What is the SMILES notation for N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide?
The canonical SMILES for N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(NCC2(c3cccc(F)c3)CCOCC2)nc1.
What is the InChIKey of N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide?
The InChIKey is LAQSSVZIJKYSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-2-29(22-9-4-3-5-10-22)33(30,31)23-11-12-24(27-18-23)28-19-25(13-15-32-16-14-25)20-7-6-8-21(26)17-20/h3-12,17-18H,2,13-16,19H2,1H3,(H,27,28).
What are the key properties of N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide?
N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide has a molecular weight of 469.58 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide is sourced from PubChem (CID 60570272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).