N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide

C33H27F2N3O3S — CID 175219554

IUPACN-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)nc(N=C(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C33H27F2N3O3S/c1-3-42(39,40)38-27-15-17-30(41-31-16-14-26(34)20-29(31)35)28(21-27)25-18-22(2)36-32(19-25)37-33(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-21,38H,3H2,1-2H3
InChIKeyQOKYGTRZTOMEHI-UHFFFAOYSA-N
MW583.66 g/mol
LogP8.06
Rot. Bonds9

About N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide

N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide (PubChem CID 175219554) has the molecular formula C33H27F2N3O3S and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
PubChem CID175219554
Molecular FormulaC33H27F2N3O3S
Molecular Weight583.66 g/mol
Exact Mass583.17
IUPAC NameN-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)nc(N=C(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C33H27F2N3O3S/c1-3-42(39,40)38-27-15-17-30(41-31-16-14-26(34)20-29(31)35)28(21-27)25-18-22(2)36-32(19-25)37-33(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-21,38H,3H2,1-2H3
InChIKeyQOKYGTRZTOMEHI-UHFFFAOYSA-N
XLogP8.06
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,4-difluorophenoxy)-3-(1-hydroxy-2-methyl-6-methylimino-4-pyridinyl)phenyl]ethanesulfonamide
CID 163214150
N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
CID 175720317
N-[4-(2,4-difluorophenoxy)-3-(2-methoxy-6-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
CID 163214157
N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide
CID 163214156
N-[4-(2,4-difluorophenoxy)-5-(2,6-dimethyl-4-pyridinyl)-2-pyrazol-1-ylphenyl]ethanesulfonamide
CID 163214168
N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
CID 155679987
N-[4-(2,4-difluorophenoxy)-3-(4-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
CID 118025004
N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide
CID 134516559
N-[4-(2,4-difluorophenoxy)-3-[8-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
CID 134516413
N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
CID 118024917
N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide
CID 134516421
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide (CID 175219554) is N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)nc(N=C(c3ccccc3)c3ccccc3)c2)c1.
What is the InChIKey of N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
The InChIKey is QOKYGTRZTOMEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N3O3S/c1-3-42(39,40)38-27-15-17-30(41-31-16-14-26(34)20-29(31)35)28(21-27)25-18-22(2)36-32(19-25)37-33(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-21,38H,3H2,1-2H3.
What are the key properties of N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide has a molecular weight of 583.66 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide is sourced from PubChem (CID 175219554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).