N-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide

C25H23F3N4O4S — CID 123211229

IUPACN-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESC/C=N/Cc1cccc(Cn2nc(NS(=O)(=O)c3cccc(OC(F)(F)F)c3)c3c(OC)cccc32)c1
InChIInChI=1S/C25H23F3N4O4S/c1-3-29-15-17-7-4-8-18(13-17)16-32-21-11-6-12-22(35-2)23(21)24(30-32)31-37(33,34)20-10-5-9-19(14-20)36-25(26,27)28/h3-14H,15-16H2,1-2H3,(H,30,31)/b29-3+
InChIKeyQPCJVXWJFPNCFF-KHEHHPRCSA-N
MW532.54 g/mol
LogP5.38
Rot. Bonds9

About N-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide

N-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 123211229) has the molecular formula C25H23F3N4O4S and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID123211229
Molecular FormulaC25H23F3N4O4S
Molecular Weight532.54 g/mol
Exact Mass532.14
IUPAC NameN-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESC/C=N/Cc1cccc(Cn2nc(NS(=O)(=O)c3cccc(OC(F)(F)F)c3)c3c(OC)cccc32)c1
InChIInChI=1S/C25H23F3N4O4S/c1-3-29-15-17-7-4-8-18(13-17)16-32-21-11-6-12-22(35-2)23(21)24(30-32)31-37(33,34)20-10-5-9-19(14-20)36-25(26,27)28/h3-14H,15-16H2,1-2H3,(H,30,31)/b29-3+
InChIKeyQPCJVXWJFPNCFF-KHEHHPRCSA-N
XLogP5.38
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide (CID 123211229) is N-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide is C/C=N/Cc1cccc(Cn2nc(NS(=O)(=O)c3cccc(OC(F)(F)F)c3)c3c(OC)cccc32)c1.
What is the InChIKey of N-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is QPCJVXWJFPNCFF-KHEHHPRCSA-N. The full InChI is InChI=1S/C25H23F3N4O4S/c1-3-29-15-17-7-4-8-18(13-17)16-32-21-11-6-12-22(35-2)23(21)24(30-32)31-37(33,34)20-10-5-9-19(14-20)36-25(26,27)28/h3-14H,15-16H2,1-2H3,(H,30,31)/b29-3+.
What are the key properties of N-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 532.54 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-[(ethylideneamino)methyl]phenyl]methyl]-4-methoxyindazol-3-yl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 123211229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).