methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate

C19H20FN3O4S — CID 126541339

IUPACmethyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc2c1cnn2C
InChIInChI=1S/C19H20FN3O4S/c1-4-28(25,26)23(18-7-5-6-17-15(18)11-21-22(17)2)12-14-9-8-13(10-16(14)20)19(24)27-3/h5-11H,4,12H2,1-3H3
InChIKeyLQILVNQSSCSUDA-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.86
Rot. Bonds6

About methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate

methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate (PubChem CID 126541339) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate
PubChem CID126541339
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Namemethyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc2c1cnn2C
InChIInChI=1S/C19H20FN3O4S/c1-4-28(25,26)23(18-7-5-6-17-15(18)11-21-22(17)2)12-14-9-8-13(10-16(14)20)19(24)27-3/h5-11H,4,12H2,1-3H3
InChIKeyLQILVNQSSCSUDA-UHFFFAOYSA-N
XLogP2.86
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(1-methylindazol-4-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]pyridine-3-carboxylate
CID 162202122
4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole
CID 126506799
methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate
CID 126541234
CID 145239090
CID 145239090
ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate
CID 145238433
formaldehyde;methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate;methyl 4-[(N-ethylsulfonyl-3-piperidin-4-ylanilino)methyl]-3-fluorobenzoate;hydrochloride
CID 158171019
tert-butyl 4-[[4-[ethylsulfonyl-[(2-fluoro-4-methoxycarbonylphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 126507035
methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide
CID 162161776
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(1-methylindazol-6-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-6-yl)amino]methyl]pyridine-3-carboxylate
CID 159949935
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide
CID 157227251
methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine
CID 161197771
3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine
CID 126507379

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate (CID 126541339) is methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate is CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc2c1cnn2C.
What is the InChIKey of methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate?
The InChIKey is LQILVNQSSCSUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-4-28(25,26)23(18-7-5-6-17-15(18)11-21-22(17)2)12-14-9-8-13(10-16(14)20)19(24)27-3/h5-11H,4,12H2,1-3H3.
What are the key properties of methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate?
methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate has a molecular weight of 405.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 126541339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).