methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate

C19H21N3O4S — CID 126541179

IUPACmethyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate
SMILESCCn1ncc2ccc(N(Cc3ccc(C(=O)OC)cc3)S(C)(=O)=O)cc21
InChIInChI=1S/C19H21N3O4S/c1-4-21-18-11-17(10-9-16(18)12-20-21)22(27(3,24)25)13-14-5-7-15(8-6-14)19(23)26-2/h5-12H,4,13H2,1-3H3
InChIKeyKJDBZHIKTSTQNY-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.81
Rot. Bonds6

About methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate

methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate (PubChem CID 126541179) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate
PubChem CID126541179
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Namemethyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate
SMILESCCn1ncc2ccc(N(Cc3ccc(C(=O)OC)cc3)S(C)(=O)=O)cc21
InChIInChI=1S/C19H21N3O4S/c1-4-21-18-11-17(10-9-16(18)12-20-21)22(27(3,24)25)13-14-5-7-15(8-6-14)19(23)26-2/h5-12H,4,13H2,1-3H3
InChIKeyKJDBZHIKTSTQNY-UHFFFAOYSA-N
XLogP2.81
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate 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-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate
CID 161475048
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
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate
CID 160538872
methyl 1-(pyridin-3-ylmethyl)indazole-6-carboxylate
CID 169187998
methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 158523107
methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 161227592
N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1131217
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate
CID 56578687
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate
CID 126545884
methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate
CID 17200503
methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate
CID 66837833

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate (CID 126541179) is methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate is CCn1ncc2ccc(N(Cc3ccc(C(=O)OC)cc3)S(C)(=O)=O)cc21.
What is the InChIKey of methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate?
The InChIKey is KJDBZHIKTSTQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-4-21-18-11-17(10-9-16(18)12-20-21)22(27(3,24)25)13-14-5-7-15(8-6-14)19(23)26-2/h5-12H,4,13H2,1-3H3.
What are the key properties of methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate?
methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate has a molecular weight of 387.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate is sourced from PubChem (CID 126541179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).